Computer aided toxicity and pharmacokinetic prediction studies attracted the attention of pharmaceutical industries as an alternative means to predict potential drug candidates. In the present study, in-silico pharmacokinetic properties (ADME), drug-likeness, toxicity profiles of sixteen antidiabetic flavonoids that have ideal bidentate chelating sites for metal ion coordination were examined using SwissADME, Pro Tox II, vNN and ADMETlab web tools. Density functional theory (DFT) calculations were also employed to calculate quantum chemical descriptors of the compounds. Molecular docking studies against human alpha amylase were also conducted. The results were compared with the control drugs, metformin and acarbose. The drug-likeness prediction results showed that all flavonoids, except myricetin, were found to obey Lipinski’s rule of five for their drug like molecular nature. Pharmacokinetically, chrysin, wogonin, genistein, baicalein, and apigenin showed best absorption profile with human intestinal absorption (HIA) value of ≥ 30%, compared to the other flavonoids. Baicalein, butein, ellagic acid, eriodyctiol, Fisetin and quercetin were predicted to show carcinogenicity. The flavonoid derivatives considered in this study are predicted to be suitable molecules for CYP3A probes, except eriodyctiol which interacts with P-glycoprotein (p-gp). The toxicological endpoints prediction analysis showed that the median lethal dose (LD₅₀) values range from 159–3919 mg/Kg, of which baicalein and quercetin are found to be mutagenic whereas butein is found to be the only immunotoxin. Molecular docking studies showed that the significant interaction (-7.5 to -8.3 kcal/mol) of the studied molecules in the binding pocket of the α-amylase protein relative to the control metformin with the crucial amino acids Asp 197, Glu 233, Asp 197, Glu 233, Trp 59, Tyr 62, His 101, Leu 162, Arg 195, His 299 and Leu 165. Chrysin was predicted to be a ligand with high absorption and lipophilicity with 84.6% absorption compared to metformin (78.3%). Moreover, quantum chemical, ADMET, drug-likeness and molecular docking profiles predicted that chrysin is a good bidentate ligand.

Indigenous medicinal plant of Ethiopia has been applied for the first time to investigate the synergistic influence of phytoconstituents in green copper nanoparticles (g-Cu NPs) towards the enhancement of antimicrobial properties of NPs. We report the green synthesis of Cu NPs using Hagenia abyssinica (Brace) JF. Gmel. leaf extract. The synthesized g-Cu NPs were characterized by UV-visible, UV-DRS, FT-IR, XRD, SEM, EDXA, TEM, HRTEM, and SAED techniques. The maximum absorbance, λmax, was found to be 403 nm for g-Cu NPs due to surface plasmon resonance. The energy gap, Eg of NPs, was found to be 2.19 eV. FTIR spectra confirmed the presence of polyphenols, tannins, and glycosides in the leaf extract of Hagenia abyssinica. The spectral band at 740 cm^-1 is a characteristic of interaction between Cu and biomolecules of the extract. The XRD analysis revealed that the g-Cu NPs appears to be more crystalline in nature. SEM and TEM micrographs showed a mix of spherical, hexagonal, triangular, cylindrical, and irregularly shaped Cu particles. The average particle size of NPs was found to be 34.76 nm by ImageJ analysis. EDX analysis confirmed the presence of copper in the g-Cu NPs. In addition, the SAED pattern of g-Cu NPs presented concentric circular patterns for 4 major planes of crystalline copper and its oxides. The experimental and calculated d-spacing values of one of the crystal planes (111) were found to be 0.2432 nm and 0.2444 nm, respectively. The d-spacing values of 0.2444 nm and 0.2040 nm correspond to d₁₁₁Cu₂O and d₁₁₁Cu lattice fringes, respectively. The antibacterial test conducted on E. coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Bacillus subtilis showed good zone of inhibitions 12.7, 12.7, 14.7, and 14.2 mm, respectively, proving potentiality of g-Cu NPs as a remedy for infectious diseases caused by tested pathogens.

Herein, we report novel Co(II) and V(IV) complexes synthesized from an (E)-2-(((2-((2-hydroxyethyl)amino)quinolin-3-yl)methylene)amino)ethan-1-ol ligand (L), cobalt(II) chloride hexahydrate, and vanadyl(IV) sulfate in methanolic solutions. The ligand and the complexes were characterized by ¹H NMR spectroscopy,¹³C NMR spectroscopy, UV–visible spectroscopy, fluorescence spectroscopy, FT-IR spectroscopy, powder X-ray diffraction (PXRD), scanning electron microscopy–energy dispersive X-ray spectroscopy (SEM–EDX), mass spectroscopy (MS), thermal analysis, and molar conductance. The FT-IR spectral data showed that the ligand adopted a tridentate fashion when binding with the metal ions via the nitrogen atoms of the imine (C═N) and amine (N–H), and the oxygen atom of the hydroxyl group (O–H). The PXRD and SEM results indicated that the complexes are amorphous in nature. The density functional theory (DFT) calculated absorption and IR spectra agree very well with the corresponding experimental results. The antibacterial activities of the free ligand and its complexes were evaluated using a paper disk diffusion method. The complexes have better percent activitiy index than the free ligand. The cobalt complex exhibited a more recognizable antibacterial activity than the vanadium complex, specifically against Pseudomonas aeruginosa with a mean inhibition zone of 18.62 ± 0.19 mm, when compared with the positive control, ciprofloxacin, with a mean inhibition zone of 22.98 ± 0.08 mm at the same concentration. Furthermore, the antioxidant activities of the free ligand and its metal complexes were also determined in vitro using 2,2-diphenyl-1-picrylhydrazyl. The ligand exhibited less in vitro antioxidant activity than its transition metal complexes, in which the cobalt complex has a better antioxidant activity with half-inhibitory concentrations (IC₅₀ of 16.01 μg/mL) than the ligand and the vanadium complex. Quantum molecular descriptors from the DFT calculations further support the experimental results. Molecular docking analysis also shed more light on the biological activities of the novel cobalt and vanadium complexes.

In the present work, two novel complexes of zinc(II) and copper(II) were synthesized from the ligand 2-((2-hydroxyethyl)amino)quinoline-3-carbaldehyde (H ₂ L) in a 1:2 metal-to-ligand ratio in methanol. The complexes were characterized by UV-visible spectroscopy, fluorescence spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, powder X-ray diffraction (XRD), scanning electron microscopy-energy-dispersive X-ray spectroscopy (SEM-EDX), mass spectrometry (MS), nuclear magnetic resonance (NMR) spectroscopy, and thermogravimetric analysis (TGA) experimental techniques and density functional theory (DFT) calculations. The spectral data revealed that the mono-deprotonated (HL) ligand acted as a bidentate ligand, which bound to both Zn(II) and Cu(II) ions via the nitrogen atom of the amine (N-H) and the hydroxyl (O-H) groups through the deprotonated oxygen atom. Formation constants and thermal analysis indicated that both metal complexes are stable up to 100 °C with thermodynamically favored chemical reactions. The Cu(II) complex showed antibacterial activities with the zones of inhibition of 20.90 ± 2.00 mm against Pseudomonas aeruginosa, 19.69 ± 0.71 mm against Staphylococcus aureus, and 18.58 ± 1.04 mm against Streptococcus pyogenes. These results are relatively higher compared with the Zn(II) complex at the same concentration. The minimum inhibitory concentration (MIC) results for the complexes also showed similar trends against the three bacteria. On the other hand, radical scavenging activities of both Cu(II) and Zn(II) complexes showed half-maximal inhibitory concentrations (IC₅₀) of 4.72 and 8.2 μg/mL, respectively, while ascorbic acid (a positive control) has a value of 4.28 μg/mL. The Cu(II) complex exhibited better communication with the positive control, indicating its potential use for biological activities. The calculated and in silico molecular docking results also strongly support the experimental results.

The biogenic/green silver nanoparticles (g-Ag NPs) were synthesised by using the extract of indigenous medicinal plant of Ethiopia,Hagenia abyssinica (Brace) JF. Gmel.leaf extract for the first time, to investigate the synergistic effect of biomolecules towards the enhancement of electrochemical properties of NPs. The synthesized g-Ag NPs were characterized by UV-visible, UV-DRS, FT-IR, XRD, SEM, EDXA, TEM, HRTEM and SAED techniques. The maximum absorbance,λ_maxwas found to be 461 nm for g-Ag NPs due to surface plasmon resonance. The energy gap, E_gof NPs, was found to be 2.31 eV. FTIR spectrum confirmed the presence of bioactive compounds responsible for possible capping and stabilisation of g-Ag NPs. The XRD analysis revealed that the g-Ag NPs are highly crystalline exhibiting sharp peaks for (111), (200), (220) and (311) planes in the diffraction pattern. SEM and TEM micrographs showed differently shaped Ag particles in addition to spherical shape. The average particle size of NPs was found to be 24.08 nm using imageJ analysis. EDX analysis confirmed the presence of Ag in the g-Ag NPs. In addition, the SAED pattern of g-Ag NPs presented concentric patterns for 4 major planes of crystalline silver. The d-spacing values of 0.2428 nm, 0.2126 nm, 0.1483 nm and 0.1263 nm corresponds to d₁₁₁Ag, d₂₀₀Ag, d₂₂₀Ag and d₃₁₁Ag lattice fringes respectively. The cyclic voltammetry (CV) results suggest that g-Ag NPs possess better electrochemical properties due to its lower charge transfer resistance value of 17 Ω. EIS studies too revealed better stability of g-Ag NPs as electrode materials.

Due to biochemically active secondary metabolites that assist in the reduction, stabilization, and capping of nanoparticles, plant-mediated nanoparticle synthesis is becoming more and more popular. This is because it allows for ecologically friendly, feasible, sustainable, and cost-effective green synthesis techniques. This study describes the biosynthesis of silver nanoparticles (AgNPs) functionalized with histidine and phenylalanine using the Lippia abyssinica (locally called koseret) plant leaf extract. The functionalization with amino acids was meant to enhance the biological activities of the AgNPs. The synthesized nanoparticles were characterized using UV-Visible absorption (UV-Vis), powder X-ray diffraction (pXRD), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) spectroscopy, transmission electron microscopy (TEM), and Fourier transform infrared (FTIR) spectroscopy. The surface plasmonic resonance (SPR) peak at about 433 nm confirmed the biosynthesis of the AgNPs. FTIR spectra also revealed that the phytochemicals in the plant extract were responsible for the capping of the biogenically synthesized AgNPs. On the other hand, the TEM micrograph revealed that the morphology of AgNP-His had diameters ranging from 5 to 14 nm. The antibacterial activities of the synthesized nanoparticles against Gram-positive and Gram-negative bacteria showed a growth inhibition of 8.67 ± 1.25 and 11.00 ± 0.82 mm against Escherichia coli and Staphylococcus aureus, respectively, at a concentration of 62.5 μg/mL AgNP-His. Moreover, the nanoparticle has an antioxidant activity potential of 63.76 ± 1.25% at 250 μg/mL. The results showed that the green-synthesized AgNPs possess promising antioxidant and antibacterial activities with the potential for biological applications.