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The production of new pyrazole amide derivatives (6a-h) and their potential against New Delhi metallo-β-lactamase-1 (NDM-1) producing bacteria was described in the present manuscript. The 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide (5) was synthesized via direct amidation of protected 5-methyl-1H-pyrazol-3-amine (3). The target pyrazole amide derivatives (6a-h) were synthesized in moderate to excellent yield via Palladium catalyzed Suzuki cross-coupling of intermediate molecule (5) with different aryl and heteroaryl boronic acids. NMR and Mass Spectrometry were used to characterize the derivatives. The in vitro antibacterial effect against NDM-1-positive Acinetobacter baumannii and Klebsiella pneumoniae of newly synthesized analogues (6a-h) were determined by Agar well diffusion method. Moreover, MIC and MBC values were also evaluated against the tested bacteria. In addition, the Molecular Docking study of pyrazole amide derivatives (6a-h) against the NDM producing A. baumannii was performed to investigate the intermolecular interaction. The binding affinity and their values were compared with L-captopril. The 6b had greatest potential value and was appeared as a promising antibacterial agent.
Gulraiz Ahmad; Nasir Rasool; Muhammad Usman Qamar; Mohammad Mujahid Alam; Naveen Kosar; Tariq Mahmood; Muhammad Imran. Facile synthesis of 4-aryl-N-(5-methyl-1H-pyrazol-3-yl)benzamides via Suzuki Miyaura reaction: antibacterial activity against clinically isolated NDM-1-positive bacteria and their Docking Studies. Arabian Journal of Chemistry 2021, 14, 103270 .
AMA StyleGulraiz Ahmad, Nasir Rasool, Muhammad Usman Qamar, Mohammad Mujahid Alam, Naveen Kosar, Tariq Mahmood, Muhammad Imran. Facile synthesis of 4-aryl-N-(5-methyl-1H-pyrazol-3-yl)benzamides via Suzuki Miyaura reaction: antibacterial activity against clinically isolated NDM-1-positive bacteria and their Docking Studies. Arabian Journal of Chemistry. 2021; 14 (8):103270.
Chicago/Turabian StyleGulraiz Ahmad; Nasir Rasool; Muhammad Usman Qamar; Mohammad Mujahid Alam; Naveen Kosar; Tariq Mahmood; Muhammad Imran. 2021. "Facile synthesis of 4-aryl-N-(5-methyl-1H-pyrazol-3-yl)benzamides via Suzuki Miyaura reaction: antibacterial activity against clinically isolated NDM-1-positive bacteria and their Docking Studies." Arabian Journal of Chemistry 14, no. 8: 103270.
The development of excellent drug adsorbents and clarifying the interaction mechanisms between adsorbents and adsorbates are greatly desired for a clean environment. Herein, we report that a reduced graphene oxide modified sheeted polyphosphazene (rGO/poly (cyclotriphosphazene-co-4,4′-sulfonyldiphenol)) defined as PZS on rGO was used to remove the tetracycline (TC) drug from an aqueous solution. Compared to PZS microspheres, the adsorption capacity of sheeted [email protected] exhibited a high adsorption capacity of 496 mg/g. The adsorption equilibrium data well obeyed the Langmuir isotherm model, and the kinetics isotherm was fitted to the pseudo-second-order model. Thermodynamic analysis showed that the adsorption of TC was an exothermic, spontaneous process. Furthermore, we highlighted the importance of the surface modification of PZS by the introduction of rGO, which tremendously increased the surface area necessary for high adsorption. Along with high surface area, electrostatic attractions, H-bonding, π-π stacking and Lewis acid-base interactions were involved in the high adsorption capacity of [email protected] Furthermore, we also proposed the mechanism of TC adsorption via [email protected]
Muhammad Ahmad; Tehseen Nawaz; Mohammad Alam; Yasir Abbas; Shafqat Ali; Muhammad Imran; Shuangkun Zhang; Zhanpeng Wu. Effective Poly (Cyclotriphosphazene-Co-4,4′-Sulfonyldiphenol)@rGO Sheets for Tetracycline Adsorption: Fabrication, Characterization, Adsorption Kinetics and Thermodynamics. Nanomaterials 2021, 11, 1540 .
AMA StyleMuhammad Ahmad, Tehseen Nawaz, Mohammad Alam, Yasir Abbas, Shafqat Ali, Muhammad Imran, Shuangkun Zhang, Zhanpeng Wu. Effective Poly (Cyclotriphosphazene-Co-4,4′-Sulfonyldiphenol)@rGO Sheets for Tetracycline Adsorption: Fabrication, Characterization, Adsorption Kinetics and Thermodynamics. Nanomaterials. 2021; 11 (6):1540.
Chicago/Turabian StyleMuhammad Ahmad; Tehseen Nawaz; Mohammad Alam; Yasir Abbas; Shafqat Ali; Muhammad Imran; Shuangkun Zhang; Zhanpeng Wu. 2021. "Effective Poly (Cyclotriphosphazene-Co-4,4′-Sulfonyldiphenol)@rGO Sheets for Tetracycline Adsorption: Fabrication, Characterization, Adsorption Kinetics and Thermodynamics." Nanomaterials 11, no. 6: 1540.
(1 − x)(Na0.5Bi0.5)TiO3–xBi(Mg2/3Nb1/3)O3 ceramics with x = 0.00 mol.% (0BMN), 0.01 mol.% (1BMN), 0.03 mol.% (3BMN), and 0.05 mol.% (5BMN) were synthesized using a solid-state processing technique. The thermogravimetric analysis (TGA) of uncalcined samples up to 730 °C showed that the maximum weight loss was observed for 3BMN, whereas the minimum weight loss was attributed to the 0BMN sample. After that, calcination was performed at 800 °C for 4 h. The XRD of calcined samples showed the successful formation of the perovskite phase with no impurity phases. 1BMN and 3BMN samples showed some of the lattice strain; however, a morphotropic phase boundary (MPB) existed around x = 0.03 between the rhombohedral and tetragonal structure. The TGA of the green pellets showed weight loss up to the sintering temperature (1100 °C) and during the 3 h holding period. 5BMN showed the maximum weight loss up to sintering temperature, as well as during the holding period, whereas 0BMN displayed the minimum weight loss up to sintering temperature, as well as some weight gain during the holding period. The relative permittivity (εr) was maximum at low frequencies, but the addition of BMN improved the εr. The frequency dependence of dielectric loss (tanδ) showed that the maximum loss was observed for 3BMN at lower frequencies, and 5BMN showed the maximum loss at higher frequency among all samples.
Syed Afzal; Fayaz Hussain; Sajid Siyal; Muhammad Javed; Muhammad Saleem; Muhammad Imran; Mohammed Assiri; Aboud Bahajjaj; Ayman Ghfar; Murefah Al-Anazy; Mohamed Ouladsmane; Saad Al-Tamrah; Shafaqat Ali. Weight Loss during Calcination and Sintering Process of Na0.5Bi0.5TiO3–Bi1/2(Mg2/3Nb1/3)O3 Composite Lead-Free Piezoelectric Ceramics. Coatings 2021, 11, 676 .
AMA StyleSyed Afzal, Fayaz Hussain, Sajid Siyal, Muhammad Javed, Muhammad Saleem, Muhammad Imran, Mohammed Assiri, Aboud Bahajjaj, Ayman Ghfar, Murefah Al-Anazy, Mohamed Ouladsmane, Saad Al-Tamrah, Shafaqat Ali. Weight Loss during Calcination and Sintering Process of Na0.5Bi0.5TiO3–Bi1/2(Mg2/3Nb1/3)O3 Composite Lead-Free Piezoelectric Ceramics. Coatings. 2021; 11 (6):676.
Chicago/Turabian StyleSyed Afzal; Fayaz Hussain; Sajid Siyal; Muhammad Javed; Muhammad Saleem; Muhammad Imran; Mohammed Assiri; Aboud Bahajjaj; Ayman Ghfar; Murefah Al-Anazy; Mohamed Ouladsmane; Saad Al-Tamrah; Shafaqat Ali. 2021. "Weight Loss during Calcination and Sintering Process of Na0.5Bi0.5TiO3–Bi1/2(Mg2/3Nb1/3)O3 Composite Lead-Free Piezoelectric Ceramics." Coatings 11, no. 6: 676.
Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor–acceptor–donor–π–acceptor (D–A–D–π–A) configured novel designed compounds, namely, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1. We further analyze the structure–property relationship between the quinoline–carbazole compounds for which density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed at the B3LYP/6-311G(d,p) level to obtain the optimized geometries, natural bonding orbital (NBO), NLO analysis, electronic properties, and absorption spectra of all mentioned compounds. The computed values of λmax, 364, 360, and 361 nm for Q3, Q4, and Q5 show good agreement of their experimental values: 349, 347, and 323 nm, respectively. The designed compounds (Q3D1–Q5D1) exhibited a smaller energy gap with a maximum redshift than the reference molecules (Q3–Q5), which govern their promising NLO behavior. The NBO evaluation revealed that the extended hyperconjugation stabilizes these systems and caused a promising NLO response. The dipole polarizabilities and hyperpolarizability (β) values of Q3D1–Q3D3, Q4D1-Q1D2, and Q5D1 exceed those of the reference Q3, Q4, and Q5 molecules. These data suggest that the NLO active compounds, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1, may find their place in future hi-tech optical devices.
Bakhat Ali; Muhammad Khalid; Sumreen Asim; Muhammad Usman Khan; Zahid Iqbal; Ajaz Hussain; Riaz Hussain; Sarfraz Ahmed; Akbar Ali; Amjad Hussain; Muhammad Imran; Mohammed Assiri; Muhammad Fayyaz Ur Rehman; Chenxi Wang; Changrui Lu. Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds. Molecules 2021, 26, 2760 .
AMA StyleBakhat Ali, Muhammad Khalid, Sumreen Asim, Muhammad Usman Khan, Zahid Iqbal, Ajaz Hussain, Riaz Hussain, Sarfraz Ahmed, Akbar Ali, Amjad Hussain, Muhammad Imran, Mohammed Assiri, Muhammad Fayyaz Ur Rehman, Chenxi Wang, Changrui Lu. Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds. Molecules. 2021; 26 (9):2760.
Chicago/Turabian StyleBakhat Ali; Muhammad Khalid; Sumreen Asim; Muhammad Usman Khan; Zahid Iqbal; Ajaz Hussain; Riaz Hussain; Sarfraz Ahmed; Akbar Ali; Amjad Hussain; Muhammad Imran; Mohammed Assiri; Muhammad Fayyaz Ur Rehman; Chenxi Wang; Changrui Lu. 2021. "Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds." Molecules 26, no. 9: 2760.
The methanolic extract along its various fractions Abutilon pakistanicum were analyzed to find total phenolic, flavonoids contents followed by antioxidant and α-glucosidase inhibitions of isolated pure constituents. The total content of phenolics and flavonoids was consistently higher in CH2Cl2 (54.89 and 56.06 mg/g extract respectively) compared with n-hexane, ethyl acetate, n-butanol and H2O portions (ranging between 37.81–54.89 and 38.11–56.06 mg/g extract). In order to determine active biological ingredients from CH2Cl2 subportions, extensive advanced chrotapographic separation methods resulted isolation of new flavonoid glycosides namely abutilins C-D (1–2). The structures of these constituents were interpreted by spectroscopic data including FAB-MS, ESI-MS, 1D and 2D-NMR experiments. Both flavonoid (1–2) were evaluated against antioxidant and α-glucosidase inhibitory assay. The antioxidant potential of dichloromethane extract and abutilins C-D (1–2) were determined using DPPH and nitric oxide radial scavenging assays. The abutilins C displayed significant inhibition, with IC50 values 41.66 (DPPH), 39.04 (NOS) µg/mL, using positive control ascorbic acid and quercetin respectively. Inhibitory effects of flavonoids against enzyme α-glucosidase were also investigated and abutilins C showed significant activity with IC50 values 8.27 µg/mL compared with positive control ascarbose (IC50, 5.92 µg/mL). Abutilins C can serve dual inhibitors as antioxidant agent and to treat α-glucosidase associated diseases. Phytochemicals geometries i.e ground state were optimized by density functional theory (DFT) B3LYP/TZ2P to understand the electronic properties of the studied compounds. The ground state geometries of abutilin_C, abutilin_D and reference compounds were optimized by DFT then various electronic properties were explored. Moreover, we have also investigated the global molecular descriptors, molecular electrostatic potential, Hirshfeld analysis and molecular docking by quantum chemical calculations.
Muhammad Imran; Ahmad Irfan; Muhammad Khalid; Noreen Khalid; Jalal Uddin; Riaz Hussain; Bakhat Ali; Mohamed Hussien; Mohammed A. Assiri; Abdullah G. Al-Sehemi. In-vitro and in-silico antioxidant, α-glucosidase inhibitory potentials of abutilins C and D, new flavonoide glycosides from Abutilon pakistanicum. Arabian Journal of Chemistry 2021, 14, 103021 .
AMA StyleMuhammad Imran, Ahmad Irfan, Muhammad Khalid, Noreen Khalid, Jalal Uddin, Riaz Hussain, Bakhat Ali, Mohamed Hussien, Mohammed A. Assiri, Abdullah G. Al-Sehemi. In-vitro and in-silico antioxidant, α-glucosidase inhibitory potentials of abutilins C and D, new flavonoide glycosides from Abutilon pakistanicum. Arabian Journal of Chemistry. 2021; 14 (4):103021.
Chicago/Turabian StyleMuhammad Imran; Ahmad Irfan; Muhammad Khalid; Noreen Khalid; Jalal Uddin; Riaz Hussain; Bakhat Ali; Mohamed Hussien; Mohammed A. Assiri; Abdullah G. Al-Sehemi. 2021. "In-vitro and in-silico antioxidant, α-glucosidase inhibitory potentials of abutilins C and D, new flavonoide glycosides from Abutilon pakistanicum." Arabian Journal of Chemistry 14, no. 4: 103021.
Meteloxetin (1), a new phenolic amino-oxetane, and eight known new source phenols (2–9) have been bioassay-directed isolated from methanolic extract of Datura metel Linn. Their structures were elucidated through modern spectroscopic data. The plant extract showed the significant inhibition potential against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), and its dichloromethane (DCM) fraction exhibited the remarkable inhibition potentials against AChE with IC50 (inhibition concentration) value 1.32 ± 0.02 µg/ml and BChE with IC50 value 1.13 ± 0.01 µg/ml, when compared with the standard drug eserine (AChE, IC50 0.04 ± 0.01 µg/ml) and galanthamine (BChE, IC50 0.92 ± 0.01 µg/ml). The bioactive DCM fraction was subjected to systematic isolation protocol to isolate the 1–9 compounds, and all were subjected to evaluate their AChE and BChE inhibition potentials. From these isolates, compound 1 showed the effective inhibition potential against BChE with IC50 value 0.84 ± 0.03 µg/ml and excellent inhibition potential against AChE with IC50 value 0.07 ± 0.02 µg/ml. This strong inhibition potential of 1 is due to the presence of amino-oxetane groups in it. The in silico studies indicate that oxetane rings contain high-energy oxygen, which makes it a marvelous pharmacophore with diverse biological potentials. The potent nature of compound 1 has also been evaluated by exploring its electronic properties, molecular electrostatic potential and Hirshfeld analysis by density functional theory.
Muhammad Imran; Rashad Mehmood; Riaz Hussain; Ahmad Irfan; Sajjad Hussain Sumrra; Salwa Abbas; Mohammed A. Assiri; Noreen Khalid; Aneela Fareed; Muhammad Saleem; Abdullah G. Al-Sehemi. Meteloxetin (1) Novel Phenolic Amino-Oxetane Cholinesterase Inhibitors from Datura metel Linn and First-Principle Investigations. Arabian Journal for Science and Engineering 2021, 1 -10.
AMA StyleMuhammad Imran, Rashad Mehmood, Riaz Hussain, Ahmad Irfan, Sajjad Hussain Sumrra, Salwa Abbas, Mohammed A. Assiri, Noreen Khalid, Aneela Fareed, Muhammad Saleem, Abdullah G. Al-Sehemi. Meteloxetin (1) Novel Phenolic Amino-Oxetane Cholinesterase Inhibitors from Datura metel Linn and First-Principle Investigations. Arabian Journal for Science and Engineering. 2021; ():1-10.
Chicago/Turabian StyleMuhammad Imran; Rashad Mehmood; Riaz Hussain; Ahmad Irfan; Sajjad Hussain Sumrra; Salwa Abbas; Mohammed A. Assiri; Noreen Khalid; Aneela Fareed; Muhammad Saleem; Abdullah G. Al-Sehemi. 2021. "Meteloxetin (1) Novel Phenolic Amino-Oxetane Cholinesterase Inhibitors from Datura metel Linn and First-Principle Investigations." Arabian Journal for Science and Engineering , no. : 1-10.
By condensing ethylene-1,2-diamine with different aldehydes such as benzaldehyde, 4-chloroacetophenone and 2-chlorobenzaldeyhde within 1:2 molar ratio, resulted new series of Schiff base ligands (L1)-(L3) containing bidentate nitrogen atom. Their metal complexes were synthesized by coordinating the ligands with transition metals as Co(II), Cu(II), Ni(II) and Zn(II) and exhibited octahedral geometry. Their characterization was done with the help of spectral, physical and analytical analysis. Spectral and elemental analysis of all bidentate ligands and their corresponding 3d-metal chelates was consistent with their proposed structures, signifying the high purity of these compounds. For in-vitro studies, these metal complexes along their ligands were screened against the six bacterial strains; Escherichia coli, Bacillus subtilis, Pseudomonas aeruginosa, Klebsiella pneumonia, Staphylococcus aureus and Streptococcus faecalis. Six fungal strains; Aspergillus niger, Trichophyton mentogrophytes, Epidermophyton floccosum, Trichophyton schoenleinii, Microscopum canis and Fusarium culmorum were used to study antifungal activity of the compounds. Bioactivity results exhibited that metal complexes showed higher antimicrobial potential as compared with their corresponding ligands. The enhanced activity resulted due to chelation that decreases the polarity of metal ions by complexing with bidentate ligands.
Sajjad Hussain Sumrra; Muhammad Imran; Muhammad Ibrahim; Sabahat Ambreen; Rashad Mehmood; Mohammed Abdullah Assiri; Ahmad Irfan. IN-VITRO ANTIMICROBIAL SCREENING AND COORDINATION BEHAVIOR OF METALS BASED BIDENTATE COMPOUNDS. Journal of the Chilean Chemical Society 2021, 66, 5057 -5062.
AMA StyleSajjad Hussain Sumrra, Muhammad Imran, Muhammad Ibrahim, Sabahat Ambreen, Rashad Mehmood, Mohammed Abdullah Assiri, Ahmad Irfan. IN-VITRO ANTIMICROBIAL SCREENING AND COORDINATION BEHAVIOR OF METALS BASED BIDENTATE COMPOUNDS. Journal of the Chilean Chemical Society. 2021; 66 (1):5057-5062.
Chicago/Turabian StyleSajjad Hussain Sumrra; Muhammad Imran; Muhammad Ibrahim; Sabahat Ambreen; Rashad Mehmood; Mohammed Abdullah Assiri; Ahmad Irfan. 2021. "IN-VITRO ANTIMICROBIAL SCREENING AND COORDINATION BEHAVIOR OF METALS BASED BIDENTATE COMPOUNDS." Journal of the Chilean Chemical Society 66, no. 1: 5057-5062.
Sono‐chemical synthesis is safest and greener methods to fabricate valuable scaffolds in short time. Currently, we are reporting an efficient ultrasound‐based synthesis of substituted acyl‐hydrazones, single crystal analysis and DFT exploration. The substituted acyl‐hydrazones synthesis i.e 2‐((6‐chloropyridin‐2‐yl)oxy)‐N′‐((1E,2E)‐3‐phenylallylidene)acetohydrazide acetonitrile (1 : 1) (CPPAH) and (E)‐2‐((6‐chloropyridin‐2‐yl)oxy)‐N′‐(4‐methylbenzylidene)acetohydrazide (MBPAH) was accomplished utilizing sono‐chemical approach.The structures of these molecules were characterized with NMR and SC‐XRD analysis. The experimental and theoretical analysis employed to determine non‐covalent, hyper‐conjugative interactions and favorable sites for reactivity. Time‐dependent density functional theory (TD‐DFT) approach was utilized to acquire insights about FMO analysis. The global reactivity parameters established with aid of HOMO and LUMO energies. QT‐AIM and Hirshfeld analyses were computed to quantify non‐covalent interactions for both crystals. Theoretically observed structural chemistry of both crystals led to a fabulous overall agreement with obtained SC‐XRD patterns. The molecular stability and bond strengths of the aforesaid molecules were imparted owing to hyper‐conjugative interactions as well as charge delocalization process. Moreover, NBO based findings were rationalized to Hirshfeld analysis and SC‐XRD data.
Muhammad Khalid; Akbar Ali; Saba Abid; Muhammad Nawaz Tahir; Muhammad Usman Khan; Muhammad Ashfaq; Muhammad Imran; Anees Ahmad. Facile Ultrasound‐Based Synthesis, SC‐XRD, DFT Exploration of the Substituted Acyl‐Hydrazones: An Experimental and Theoretical Slant towards Supramolecular Chemistry. ChemistrySelect 2020, 5, 14844 -14856.
AMA StyleMuhammad Khalid, Akbar Ali, Saba Abid, Muhammad Nawaz Tahir, Muhammad Usman Khan, Muhammad Ashfaq, Muhammad Imran, Anees Ahmad. Facile Ultrasound‐Based Synthesis, SC‐XRD, DFT Exploration of the Substituted Acyl‐Hydrazones: An Experimental and Theoretical Slant towards Supramolecular Chemistry. ChemistrySelect. 2020; 5 (47):14844-14856.
Chicago/Turabian StyleMuhammad Khalid; Akbar Ali; Saba Abid; Muhammad Nawaz Tahir; Muhammad Usman Khan; Muhammad Ashfaq; Muhammad Imran; Anees Ahmad. 2020. "Facile Ultrasound‐Based Synthesis, SC‐XRD, DFT Exploration of the Substituted Acyl‐Hydrazones: An Experimental and Theoretical Slant towards Supramolecular Chemistry." ChemistrySelect 5, no. 47: 14844-14856.
The increasing demand of energy storage materials has attracted considerable attention of scientific community towards the development of rechargeable ion batteries (RIBs). Herein, B40 nanoclusters are theoretically analyzed for their potential application as anode material for sodium-ion batteries. DFT calculations are performed for geometrical and electrochemical properties study of Na or Na+ adsorbed A−@B40 (A− = F-, Cl- and Br-) complexes. Na+ and Na adsorbed preferably on R7 and R6 positions of boron nanocage (B40), respectively, where the interaction of Na+ is stronger in comparison to Na atom. The change in Gibbs free energy (cell potential) values of R7-B40 and R6-B40 complexes (of bare case) are −11.21 kcal mol−1 (0.49 V) and −8.92 kcal mol−1 (0.39 V), respectively. For further improvement of change in ΔG and Vcell values, halides are encapsulated (A = F-, Cl- and Br-) into boron nanocage. The Vcell of Na-ion batteries for R7[email protected]40 and R6[email protected] B40 (A = F-, Cl- and Br-) increases up to 3.594 V and 3.492 V, respectively. These results illustrate that the electrochemical properties of [email protected]40 nanocage explicitly depend on the nature of alkali metals and their respective halide ions.
Naveen Kosara; Faizan Ullahb; Khurshid Ayubb; Umer Rashidb; Muhammad Imran; Muhammad Naeem Ahmed; Tariq Mahmoodb. Theoretical investigation of halides encapsulated [email protected] nanocages for potential applications as anodes for sodium ion batteries. Materials Science in Semiconductor Processing 2020, 121, 105437 .
AMA StyleNaveen Kosara, Faizan Ullahb, Khurshid Ayubb, Umer Rashidb, Muhammad Imran, Muhammad Naeem Ahmed, Tariq Mahmoodb. Theoretical investigation of halides encapsulated [email protected] nanocages for potential applications as anodes for sodium ion batteries. Materials Science in Semiconductor Processing. 2020; 121 ():105437.
Chicago/Turabian StyleNaveen Kosara; Faizan Ullahb; Khurshid Ayubb; Umer Rashidb; Muhammad Imran; Muhammad Naeem Ahmed; Tariq Mahmoodb. 2020. "Theoretical investigation of halides encapsulated [email protected] nanocages for potential applications as anodes for sodium ion batteries." Materials Science in Semiconductor Processing 121, no. : 105437.
The Aerva plants are exceptionally rich in phytochemicals and possess therapeutics potential. Phytochemical screening shows that Aerva persica (Burm.f.) Merr. contains highest contents i.e., total phenolics, flavonoids, flavonols, tannins, alkaloids, carbohydrates, anthraquinones and glycosides. In-vitro antibacterial and enzymatic (carbonic anhydrase) inhibition studies on methanol extracts of A. persica indicated the presence of biological active constituents within chloroform soluble portions. Investigation in the pure constituents on the chloroform portions of A. persica accomplished by column chromatography, NMR and MS analysis. The bioguided isolation yields four chemical constituents of coumaronochromone family, namely aervin (1-4). These pure chemical entities (1-4) showed significant antibacterial activity in the range of 60.05–79.21 µg/ml against various bacterial strains using ampicillin and ciprofloxacin as standard drugs. The compounds 1-4 showed promising carbonic anhydrase inhibition with IC50 values of 19.01, 18.24, 18.65 and 12.92 µM, respectively, using standard inhibitor acetazolamide. First-principles calculations revealed comprehensive intramolecular charge transfer in the studied compounds 1-4. The spatial distribution of highest occupied and lowest unoccupied molecular orbitals, ionization potential, molecular electrostatic potential and Hirshfeld analysis revealed that these coumaronochromone compounds would be proficient biological active compounds. These pure constituents may be used as a new pharmacophore to treat leaukomia, epilepsy, glaucoma and cystic fibrosis.
Muhammad Imran; Ahmad Irfan; Mohammed A. Assiri; Sajjad H. Sumrra; Muhammad Saleem; Riaz Hussain; Abdullah G. Al-Sehemi. Coumaronochromone as antibacterial and carbonic anhydrase inhibitors from Aerva persica (Burm.f.) Merr.: experimental and first-principles approaches. Zeitschrift für Naturforschung C 2020, 76, 71 -78.
AMA StyleMuhammad Imran, Ahmad Irfan, Mohammed A. Assiri, Sajjad H. Sumrra, Muhammad Saleem, Riaz Hussain, Abdullah G. Al-Sehemi. Coumaronochromone as antibacterial and carbonic anhydrase inhibitors from Aerva persica (Burm.f.) Merr.: experimental and first-principles approaches. Zeitschrift für Naturforschung C. 2020; 76 (1-2):71-78.
Chicago/Turabian StyleMuhammad Imran; Ahmad Irfan; Mohammed A. Assiri; Sajjad H. Sumrra; Muhammad Saleem; Riaz Hussain; Abdullah G. Al-Sehemi. 2020. "Coumaronochromone as antibacterial and carbonic anhydrase inhibitors from Aerva persica (Burm.f.) Merr.: experimental and first-principles approaches." Zeitschrift für Naturforschung C 76, no. 1-2: 71-78.
Electronic and charge transport nature of 10-(1,3-Dithiol-2-ylidene)anthracene based organic semiconductor materials (OSMs) have been explored at the molecular level. Effect of phenyl and 3,4-ethylenedioxythiophene of conjugated π-bridge and electron anchoring groups (-CHO and dicyanovinylene) was explored on various properties. The dicyanovinylene group lead to diminish electron reorganization energies while 3,4-ethylenedioxythiophene moiety enhance the hole transfer integrals. The dicyanovinylene groups along with 3,4-ethylenedioxythiophene moiety is favouring to reduce the HOMO and LUMO energy levels as well as their energy gap. The 3,4-ethylenedioxythiophene as bridge in OSMs would be decent to design p-type semiconductors. It is anticipated that dicyanovinylene as anchoring group might be a good approach for designing n-type semiconductors. The p- or n-type charge transport ability of anthracene derivatives was probed here. The transfer integrals, frontier molecular orbitals (FMO), ionization energy (IE), electron affinity (EA), reorganization energy, and intrinsic mobility showed that anthracene based derivatives might be proficient competitors to be applied in semiconductor devices.
Ahmad Irfan; Muhammad Imran; Renjith Thomas; Muhammad Waseem Mumtaz; Muhammad Abdul Qayyum; Sami Ullah; Mohammed A. Assiri; Abdullah G. Al-Sehemi. Exploration of electronic nature and intrinsic mobility of 10-(1,3-dithiol-2-ylidene)anthracene based organic semiconductor materials. Optik 2020, 224, 165530 .
AMA StyleAhmad Irfan, Muhammad Imran, Renjith Thomas, Muhammad Waseem Mumtaz, Muhammad Abdul Qayyum, Sami Ullah, Mohammed A. Assiri, Abdullah G. Al-Sehemi. Exploration of electronic nature and intrinsic mobility of 10-(1,3-dithiol-2-ylidene)anthracene based organic semiconductor materials. Optik. 2020; 224 ():165530.
Chicago/Turabian StyleAhmad Irfan; Muhammad Imran; Renjith Thomas; Muhammad Waseem Mumtaz; Muhammad Abdul Qayyum; Sami Ullah; Mohammed A. Assiri; Abdullah G. Al-Sehemi. 2020. "Exploration of electronic nature and intrinsic mobility of 10-(1,3-dithiol-2-ylidene)anthracene based organic semiconductor materials." Optik 224, no. : 165530.
The synthesis of 1-benzyl-2-((2-Aminoethyl) amino)-5-oxopyrrolidine-3,4-diyl diacetate (boad), an oxopyrrolidine type ligand; designed to coordinate lanthanides (Eu3+ and Tb3+) to get luminescent material. The target complexes showed good photoluminescence properties, which indicate that this type of compound can be used as sensitizers having luminescence for the green (Tb3+) and red (Eu3+) emission. The obtained results revealed that sensitizer efficiency can be improved by adding ligands like acac (Eu(acac)3, which has also enhanced the luminescence quantum output and period for Eu3+ ions. The ground state geometries were developed by using density functional theory at B3LYP/6-31G** level. The charge transfer analysis and electronic properties were performed. The Europium and Terbium complexes formation with boad ligand was explored based on molecular electrostatic potential, MDC-q charges, and frontier molecular orbitals (FMOs) analysis.
Bakhat Ali; Helio A. Stefani; Muhammad Imran; Ahmad Irfan; Mohammed A. Assiri; Maria Claudia F. C. Felinto; Muhammad Khalid; Abdullah G. Al-Sehemi. Synthesis, Structure Study, First-Principles Investigations and Luminescence Properties of Europium and Terbium Complexes. Journal of Fluorescence 2020, 30, 1345 -1355.
AMA StyleBakhat Ali, Helio A. Stefani, Muhammad Imran, Ahmad Irfan, Mohammed A. Assiri, Maria Claudia F. C. Felinto, Muhammad Khalid, Abdullah G. Al-Sehemi. Synthesis, Structure Study, First-Principles Investigations and Luminescence Properties of Europium and Terbium Complexes. Journal of Fluorescence. 2020; 30 (6):1345-1355.
Chicago/Turabian StyleBakhat Ali; Helio A. Stefani; Muhammad Imran; Ahmad Irfan; Mohammed A. Assiri; Maria Claudia F. C. Felinto; Muhammad Khalid; Abdullah G. Al-Sehemi. 2020. "Synthesis, Structure Study, First-Principles Investigations and Luminescence Properties of Europium and Terbium Complexes." Journal of Fluorescence 30, no. 6: 1345-1355.
Herein, halo-functionalized hydrazone derivatives “2-[(6′-chloroazin-2′-yl)oxy]-N′-(2-fluorobenzylidene) aceto-hydrazone (CPFH), 2-[(6′-chloroazin-2′-yl)oxy]-N′-(2-chlorobenzylidene) aceto-hydrazones (CCPH), 2-[(6′-chloroazin-2′-yl)oxy]-N′-(2-bromobenzylidene) aceto-hydrazones (BCPH)” were synthesized and structurally characterized using FTIR, 1H-NMR, 13C-NMR, and UV–vis spectroscopic techniques. Computational studies using density functional theory (DFT) and time dependent DFT at CAM-B3LYP/6-311G (d,p) level of theory were performed for comparison with spectroscopic data (FT-IR, UV–vis) and for elucidation of the structural parameters, natural bond orbitals (NBOs), natural population analysis, frontier molecular orbital (FMO) analysis and nonlinear optical (NLO) properties of hydrazones derivatives (CPFH, CCPH, and BCPH). Consequently, an excellent complement between the experimental data and the DFT-based results was achieved. The NBO analysis confirmed that the presence of hyper conjugative interactions was pivotal cause for stability of the investigated compounds. The energy gaps in CPFH, CCPH, and BCPH were found as 7.278, 7.241, and 7.229 eV, respectively. Furthermore, global reactivity descriptors were calculated using the FMO energies in which global hardness revealed that CPFH was more stable and less reactive as compared to BCPH and CCPH. NLO findings disclosed that CPFH, CCPH, and BCPH have superior properties as compared to the prototype standard compound, which unveiled their potential applications for optoelectronic technology.
Akbar Ali; Muhammad Khalid; Muhammad Abdul Rehman; Farooq Anwar; Hafiz Zain-Ul-Aabidin; Muhammad Nadeem Akhtar; Muhammad Usman Khan; Ataualpa Albert Carmo Braga; Mohammed A. Assiri; Muhammad Imran. An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones. ACS Omega 2020, 5, 18907 -18918.
AMA StyleAkbar Ali, Muhammad Khalid, Muhammad Abdul Rehman, Farooq Anwar, Hafiz Zain-Ul-Aabidin, Muhammad Nadeem Akhtar, Muhammad Usman Khan, Ataualpa Albert Carmo Braga, Mohammed A. Assiri, Muhammad Imran. An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones. ACS Omega. 2020; 5 (30):18907-18918.
Chicago/Turabian StyleAkbar Ali; Muhammad Khalid; Muhammad Abdul Rehman; Farooq Anwar; Hafiz Zain-Ul-Aabidin; Muhammad Nadeem Akhtar; Muhammad Usman Khan; Ataualpa Albert Carmo Braga; Mohammed A. Assiri; Muhammad Imran. 2020. "An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones." ACS Omega 5, no. 30: 18907-18918.
New cytotoxic steroidal glycoside of methanol extract from Kochia prostrata ([Formula: see text]) Schrad was investigated in this study. Bio-guided isolation from ethylacetate fraction of whole plant afforded steroidal glycosides named as 5-ene-dimethylcholest3-O-[Formula: see text]-D-glucoside (Kochioside 1A1), 5-ene-methylcholest3-O-[Formula: see text]-D-glucoside (Kochioside 2A1) and 4-ene-dimethylcholest3-O-[Formula: see text]-D-glucoside (Kochioside 3A1). Their structures were assigned by physical and spectroscopic methods. Kochiosides 1A1–3A1showed inhibitory potential against brine shrimp lethality bioassay with etoposide standard drug. The new steroidal glycoside kochiosides 1A1–3A1showed inhibition values of 8.3201, 8.8205 and 8.2310[Formula: see text][Formula: see text]g/mL, respectively with [Formula: see text] compared to standard etoposide [Formula: see text] (7.4625[Formula: see text][Formula: see text]g/mL) drug. Moreover, six new derivatives were designed by substituting the –NH2and –OCH3at R1, R2 and R3 positions in the isolated compounds. Herein, various molecular descriptors, frontier molecular orbitals (FMO), electron affinity, ionization potential and molecular electrostatic potential (MEP) were carried out to understand the active sites and biological active nature of the new cytotoxic steroidal glycoside kochiosides. The effect of electron donating groups (–NH2and –OCH3) was also investigated on the structural parameters and electronic properties in gas and solvent (DMSO) phases. The energy gap, MEP and reactivity descriptors values demonstrate that the kochioside 3A1retains good reactivity, which is in good agreement with current experimental studies.
Ahmad Irfan; Muhammad Imran; Abdullah G. Al-Sehemi; Mohammed A. Assiri; Ajaz Hussain; Noreen Khalid; Sami Ullah; Ghulam Abbas. Quantum chemical, experimental exploration of biological activity and inhibitory potential of new cytotoxic kochiosides fromKochia prostrata(L.) Schrad. Journal of Theoretical and Computational Chemistry 2020, 19, 1 .
AMA StyleAhmad Irfan, Muhammad Imran, Abdullah G. Al-Sehemi, Mohammed A. Assiri, Ajaz Hussain, Noreen Khalid, Sami Ullah, Ghulam Abbas. Quantum chemical, experimental exploration of biological activity and inhibitory potential of new cytotoxic kochiosides fromKochia prostrata(L.) Schrad. Journal of Theoretical and Computational Chemistry. 2020; 19 (05):1.
Chicago/Turabian StyleAhmad Irfan; Muhammad Imran; Abdullah G. Al-Sehemi; Mohammed A. Assiri; Ajaz Hussain; Noreen Khalid; Sami Ullah; Ghulam Abbas. 2020. "Quantum chemical, experimental exploration of biological activity and inhibitory potential of new cytotoxic kochiosides fromKochia prostrata(L.) Schrad." Journal of Theoretical and Computational Chemistry 19, no. 05: 1.
Highly efficient, well-dispersed PtRu alloy nanoparticles supported on high surface area microporous carbon (MPC) electrocatalysts, are prepared and tested for formic acid oxidation reaction (FAOR). The MPC is obtained by controlled carbonization of a zinc-benzenetricarboxylate metal-organic framework (Zn-BTC MOF) precursor at 950°C, and PtRu (30 wt.%) nanoparticles (NPs) are prepared and deposited via a polyol chemical reduction method. The structural and morphological characterization of the synthesized electrocatalysts is carried out using powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), an energy dispersive X-ray (EDX) technique, and gas adsorption analysis (BET). The FAOR performance of the catalysts is investigated through cyclic voltammetry (CV), chronoamperometry (CA), and electrochemical impedance spectroscopy (EIS). A correlation between high electrochemical surface area (ECSA) and high FAOR performance of the catalysts is observed. Among the materials employed, Pt1Ru2/MPC 950 with a high electrochemical surface area (25.3 m2 g−1) consequently showed superior activity of the FAOR (Ir = 9.50 mA cm−2 and Jm = 2,403 mA mgPt-1) at room temperature, with improved tolerance and stability toward carbonaceous species. The superior electrochemical performance, and tolerance to CO-poisoning and long-term stability is attributed to the high surface area carbon support (1,455 m2 g−1) and high percentage loading of ruthenium (20 wt.%). The addition of Ru promotes the efficiency of electrocatalyst by offering FAOR via a bifunctional mechanism.
Inayat Ali Khan; Muhammad Sofian; Amin Badshah; Muhammad Abdullah Khan; Muhammad Imran; Muhammad Arif Nadeem. Stable and Efficient PtRu Electrocatalysts Supported on Zn-BTC MOF Derived Microporous Carbon for Formic Acid Fuel Cells Application. Frontiers in Chemistry 2020, 8, 1 .
AMA StyleInayat Ali Khan, Muhammad Sofian, Amin Badshah, Muhammad Abdullah Khan, Muhammad Imran, Muhammad Arif Nadeem. Stable and Efficient PtRu Electrocatalysts Supported on Zn-BTC MOF Derived Microporous Carbon for Formic Acid Fuel Cells Application. Frontiers in Chemistry. 2020; 8 ():1.
Chicago/Turabian StyleInayat Ali Khan; Muhammad Sofian; Amin Badshah; Muhammad Abdullah Khan; Muhammad Imran; Muhammad Arif Nadeem. 2020. "Stable and Efficient PtRu Electrocatalysts Supported on Zn-BTC MOF Derived Microporous Carbon for Formic Acid Fuel Cells Application." Frontiers in Chemistry 8, no. : 1.
This study reports the synthesis of sulfonamide‐derived Schiff bases as ligands L1 and L2 as well as their transition metal complexes [VO(IV), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II)]. The Schiff bases (4‐{E‐[(2‐hydroxy‐3‐methoxyphenyl)methylidene]amino}benzene‐1‐sulfonamide (L1) and 4‐{[(2‐hydroxy‐3‐methoxyphenyl)methylidene]amino}‐N‐(5‐methyl‐1,2‐oxazol‐3‐yl)benzene‐1‐sulfonamide (L2) were synthesized by the condensation reaction of 4‐aminobenzene‐1‐sulfonamide and 4‐amino‐N‐(3‐methyl‐2,3‐dihydro‐1,2‐oxazol‐5‐yl)benzene‐1‐sulfonamide with 2‐hydroxy‐3‐methoxybenzaldehyde in an equimolar ratio. Sulfonamide core ligands behaved as bidentate ligands and coordinated with transition metals via nitrogen of azomethine and the oxygen of the hydroxyl group. Ligand L1 was recovered in its crystalline form and was analyzed by single‐crystal X‐ray diffraction technique which held monoclinic crystal system with space group (P21/c). The structures of the ligands L1and L2 and their transition metal complexes were established by their physical (melting point, color, yields, solubility, magnetic susceptibility, and conductance measurements), spectral (UV–visible [UV–Vis], Fourier transform infrared spectroscopy, 1H NMR, 13C NMR, and mass analysis), and analytical (CHN analysis) techniques. Furthermore, computational analysis (vibrational bands, frontier molecular orbitals (FMOs), and natural bonding orbitals [NBOs]) were performed for ligands through density functional theory utilizing B3LYP/6‐311+G(d,p) level and UV–Vis analysis was carried out by time‐dependent density functional theory. Theoretical spectroscopic data were in line with the experimental spectroscopic data. NBO analysis confirmed the extraordinary stability of the ligands in their conjugative interactions. Global reactivity parameters computed from the FMO energies indicated the ligands were bioactive by nature. These procedures ensured the charge transfer phenomenon for the ligands and reasonable relevance was established with experimental results. The synthesized compounds were screened for antimicrobial activities against bacterial (Streptococcus aureus, Bacillus subtilis, Eshcheria coli, and Klebsiella pneomoniae) species and fungal (Aspergillus niger and Aspergillus flavous) strains. A further assay was designed for screening of their antioxidant activities (2,2‐diphenyl‐1‐picrylhydrazine radical scavenging activity, total phenolic contents, and total iron reducing power) and enzyme inhibition properties (amylase, protease, acetylcholinesterase, and butyrylcholinesterase). The substantial results of these activities proved the ligands and their transition metal complexes to be bioactive in their nature.
Sajjad H. Sumrra; Abrar U. Hassan; Muhammad Imran; Muhammad Khalid; Ehsan U. Mughal; Muhammad N. Zafar; Muhammad N. Tahir; Muhammad Raza; Ataualpa Braga. Synthesis, characterization, and biological screening of metal complexes of novel sulfonamide derivatives: Experimental and theoretical analysis of sulfonamide crystal. Applied Organometallic Chemistry 2020, 34, e5623 .
AMA StyleSajjad H. Sumrra, Abrar U. Hassan, Muhammad Imran, Muhammad Khalid, Ehsan U. Mughal, Muhammad N. Zafar, Muhammad N. Tahir, Muhammad Raza, Ataualpa Braga. Synthesis, characterization, and biological screening of metal complexes of novel sulfonamide derivatives: Experimental and theoretical analysis of sulfonamide crystal. Applied Organometallic Chemistry. 2020; 34 (7):e5623.
Chicago/Turabian StyleSajjad H. Sumrra; Abrar U. Hassan; Muhammad Imran; Muhammad Khalid; Ehsan U. Mughal; Muhammad N. Zafar; Muhammad N. Tahir; Muhammad Raza; Ataualpa Braga. 2020. "Synthesis, characterization, and biological screening of metal complexes of novel sulfonamide derivatives: Experimental and theoretical analysis of sulfonamide crystal." Applied Organometallic Chemistry 34, no. 7: e5623.
Phytochemical investigations of Oxalis corniculata L. shown the existence of biologically active secondary metabolites like phenols, flavanoids, alkaloids, tannins, triterpenes, sterols, and volatile oils. In this work, ethanolic extract of Oxalis corniculata L. was prepared to explore the carbonic anhydrase and cholinesterase inhibitory activities against epilepsy and anti-Alzheimer’s disease (AD) potential. Upon fractionation, chloroform and ethyl acetate fractions showed high phenolic (168.56 and 171.11 μg ascorbic acid/g extract) and flavonoid contents (115.72 and 99.35 μg (+)-catechin/g extract), respectively and were the most active ones against acetylcholinesterase (AChE), butyrylcholinesterase (BChE) and carbonic anhydrase inhibition. The bioactivity-guided isolation from chloroform and ethyl acetate extract of Oxalis corniculata afforded nine flavonoids. The newly isolated flavonoid (1) and eight source compounds 2–9 screened by cholinesterase (AChE and BChE) and carbonic anhydrase-II (CA-II) inhibitory assays. Carbonic anhydrase inhibition rate for compounds 1–9 ranged 65.21–90.82 with the IC50 17.11–25.18, compared with reference acetazolamide. Cholinesterase (AChE and BChE) inhibitory potential (49.52 and 29.12 μg/mL) of newly isolated compound 1 whereas compounds 3, 5, 8 and 9 showed considerable significant inhibition potential using standard inhibitor serine. Moreover, the ground state geometries of all the nine compounds along with positive drugs were optimized by Density functional theory (DFT) at B3LYP/TZ2P level to explore the electronic properties and active sites. The effect of substituents on the molecular descriptors, frontier molecular orbitals, molecular electrostatic potential and Hirshfeld charges was explored.
Muhammad Imran; Ahmad Irfan; Muhammad Ibrahim; Mohammed A. Assiri; Noreen Khalid; Sami Ullah; Abdullah G. Al-Sehemi. Carbonic anhydrase and cholinesterase inhibitory activities of isolated flavonoids from Oxalis corniculata L. and their first-principles investigations. Industrial Crops and Products 2020, 148, 112285 .
AMA StyleMuhammad Imran, Ahmad Irfan, Muhammad Ibrahim, Mohammed A. Assiri, Noreen Khalid, Sami Ullah, Abdullah G. Al-Sehemi. Carbonic anhydrase and cholinesterase inhibitory activities of isolated flavonoids from Oxalis corniculata L. and their first-principles investigations. Industrial Crops and Products. 2020; 148 ():112285.
Chicago/Turabian StyleMuhammad Imran; Ahmad Irfan; Muhammad Ibrahim; Mohammed A. Assiri; Noreen Khalid; Sami Ullah; Abdullah G. Al-Sehemi. 2020. "Carbonic anhydrase and cholinesterase inhibitory activities of isolated flavonoids from Oxalis corniculata L. and their first-principles investigations." Industrial Crops and Products 148, no. : 112285.
This work deals with the synthesis and characterization of ionic liquid 1-Propyronitrile-3-Butylimidazolium Dicyanamide [C2CNBIM][N(CN)2], followed by the experimental investigations on the density, refractive index, and dynamic viscosity of 1-Propyronitrile-3-Butylimidazolium Dicyanamide ionic liquids (IL) within the temperature range of 293.15 K to 353.15 K. The results revealed that the density decreased from 1.1197 g/cm3 to 1.0940 g/cm3 with the rise in temperature due to the increase in volume as a result in an increase in the intermolecular distance. The refractive index was found to be reduced from 1.5195 to 1.5061 alongside temperature increments due to the compact groups of molecules being demolished following the increased intermolecular distance. The dynamic viscosity found to be reduced from 276.26 mPa·s to 15.896 mPa·s with an increase in temperature because of weakened van der Walls forces compared to the hydrogen bonding with rising temperature and kinetic energies. Furthermore, ten different generalised models were applied for density prediction, exhibiting the minimum possible standard deviation of 0.0089. To improve the prediction ability, group contribution method-based models were developed for the density, refractive index, and dynamic viscosity prediction, resulting in the optimum values of standard deviation, average absolute relative deviation (AARD%), and correlation coefficient of 0.0081, 0.45%, and 0.9145, respectively. The developed models demonstrated a good agreement with the experimental data and previously reported models. Therefore, the proposed models are believed to be adequately precise for engineering calculations.
Sami Ullah; Abdullah G. Al-Sehemi; Mohammed Ali Assiri; Ahmad Mukhtar; Muhammad Ayoub; Mohamad Azmi Bustam; Girma Gonfa; Ahmad Irfan; Muhammad Imran. Experimental investigation and modeling of the density, refractive index, and dynamic viscosity of 1-Propyronitrile-3-Butylimidazolium Dicyanamide. Journal of Molecular Liquids 2020, 302, 112470 .
AMA StyleSami Ullah, Abdullah G. Al-Sehemi, Mohammed Ali Assiri, Ahmad Mukhtar, Muhammad Ayoub, Mohamad Azmi Bustam, Girma Gonfa, Ahmad Irfan, Muhammad Imran. Experimental investigation and modeling of the density, refractive index, and dynamic viscosity of 1-Propyronitrile-3-Butylimidazolium Dicyanamide. Journal of Molecular Liquids. 2020; 302 ():112470.
Chicago/Turabian StyleSami Ullah; Abdullah G. Al-Sehemi; Mohammed Ali Assiri; Ahmad Mukhtar; Muhammad Ayoub; Mohamad Azmi Bustam; Girma Gonfa; Ahmad Irfan; Muhammad Imran. 2020. "Experimental investigation and modeling of the density, refractive index, and dynamic viscosity of 1-Propyronitrile-3-Butylimidazolium Dicyanamide." Journal of Molecular Liquids 302, no. : 112470.
Herein, we report the quantum chemical results based on density functional theory for the polarizability (α) and first hyperpolarizability (β) values of diacetylene-functionalized organic molecules (DFOM) containing an electron acceptor (A) unit in the form of nitro group and electron donor (D) unit in the form of amino group. Six DFOM 1-6 have been designed by structural tailoring of the synthesized chromophore 4,4'-(buta-1,3-diyne-1,4-diyl) dianiline (R) and the influence of the D and A moieties on α and β was explored. Ground state geometries, HOMO-LUMO energies, and natural bond orbital (NBO) analysis of all DFOM (R and 1-6) were explored through B3LYP level of DFT and 6-31G(d,p) basis set. The polarizability (α), first hyperpolarizability (β) values were computed using B3LYP (gas phase), CAM-B3LYP (gas phase), CAM-B3LYP (solvent DMSO) methods and 6-31G(d,p) basis set combination. UV-Visible analysis was performed at CAM-B3LYP/6-31G(d,p) level of theory. Results illustrated that much reduced energy gap in the range of 2.212-2.809 eV was observed in designed DFOM 1-6 as compared to parent molecule R (4.405 eV). Designed DFOM (except for 2 and 4) were found red shifted compared to parent molecule R. An absorption at longer wavelength was observed for 6 with 371.46 nm. NBO analysis confirmed the involvement of extended conjugation and as well as charge transfer character towards the promising NLO response and red shift of molecules under study. Overall, compound 6 displayed large α and βtot, computed to be 333.40 (a.u) (B3LYP gas), 302.38 (a.u.) (CAM-B3LYP gas), 380.46 (a.u.) (CAM-B3LYP solvent) and 24708.79 (a.u), 11841.93 (a.u.), 25053.32 (a.u) measured from B3LYP (gas), CAM-B3LYP (gas) and CAM-B3LYP (DMSO) methods respectively. This investigation provides a theoretical framework for conversion of centrosymmetric molecules into non-centrosymmetric architectures to discover NLO candidates for modern hi-tech applications.
Muhammad Khalid; Riaz Hussain; Ajaz Hussain; Bakhat Ali; Farrukh Jaleel; Muhammad Imran; Mohammed Ali Assiri; Muhammad Usman Khan; Saeed Ahmed; Saba Abid; Sadia Haq; Kaynat Saleem; Shumaila Majeed; Chaudhary Jahrukh Tariq; Mohammad Ali Assiri. Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations. Molecules 2019, 24, 2096 .
AMA StyleMuhammad Khalid, Riaz Hussain, Ajaz Hussain, Bakhat Ali, Farrukh Jaleel, Muhammad Imran, Mohammed Ali Assiri, Muhammad Usman Khan, Saeed Ahmed, Saba Abid, Sadia Haq, Kaynat Saleem, Shumaila Majeed, Chaudhary Jahrukh Tariq, Mohammad Ali Assiri. Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations. Molecules. 2019; 24 (11):2096.
Chicago/Turabian StyleMuhammad Khalid; Riaz Hussain; Ajaz Hussain; Bakhat Ali; Farrukh Jaleel; Muhammad Imran; Mohammed Ali Assiri; Muhammad Usman Khan; Saeed Ahmed; Saba Abid; Sadia Haq; Kaynat Saleem; Shumaila Majeed; Chaudhary Jahrukh Tariq; Mohammad Ali Assiri. 2019. "Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations." Molecules 24, no. 11: 2096.
Twenty seven (1–27) known natural organic compounds were isolated for first time from two species of Iris, i.e. loczyi and Iris unguicularis. The structures of these compounds were deduced from the spectral data of NMR, IR, and mass spectrogram. These were evaluated against urease and carbonic anhydrase inhibition studies. For carbonic anhydrase-II inhibition studies, these compounds were evaluated by biochemical mechanism based in vitro bio-assay. Some compounds showed significant inhibition against CA-II enzyme. Compartively, compound (12) showed IC50 value of 17.60 ± 0.08 μM against urease enzyme, while compound (3) was found to be most active against carbonic anhydrase-II, having an IC50 value of 66.27 ± 0.89 μM. Izalpinin (3), 5,7-dihydroxy-2′,6-dimethoxyisoflavone (9), 4′,5,7-trihydroxy-6-methoxyflavanone (16), 4′,5,7-trihydroxy-3′,8-dimethoxyflavanone (20), 8-methoxyeriodictyol (21), and mangiferin (26) were found to be dual inhibitors of both the enyzmes. The most active compounds were docked using Autodock Vina and i-GEMDOCK softwares. The docking and in-vitro results are in agreement which showed secondary interactions with the enzymes. The compounds can serve as therapeutic agents to treat urease and carbonic anhydrase associated disorders.
Muhammad Saleem; Sumaira Hareem; Ajmal Khan; Suad Naheed; Muslim Raza; Riaz Hussain; Muhammad Imran; M. Iqbal Choudhary. Dual inhibitors of urease and carbonic anhydrase-II from Iris species. Pure and Applied Chemistry 2019, 91, 1695 -1707.
AMA StyleMuhammad Saleem, Sumaira Hareem, Ajmal Khan, Suad Naheed, Muslim Raza, Riaz Hussain, Muhammad Imran, M. Iqbal Choudhary. Dual inhibitors of urease and carbonic anhydrase-II from Iris species. Pure and Applied Chemistry. 2019; 91 (10):1695-1707.
Chicago/Turabian StyleMuhammad Saleem; Sumaira Hareem; Ajmal Khan; Suad Naheed; Muslim Raza; Riaz Hussain; Muhammad Imran; M. Iqbal Choudhary. 2019. "Dual inhibitors of urease and carbonic anhydrase-II from Iris species." Pure and Applied Chemistry 91, no. 10: 1695-1707.