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There are many extrinsic factors that can contribute to the premature aging of the skin. In recent years, the demand for natural cosmetic from the general population has noticeable grow. Therefore, this research aimed to investigate the bioproperties of sky fruit (Swietenia macrophylla) seed extract that could help to inhibit premature skin aging. Firstly, the extract and its fractions were tested on HaCaT cells for their wound healing properties. The presence of sky fruit’s extract and its fractions on scratch wound significantly improved cellular proliferation, migration, and closure of the wound. These effects were distinctly observed following the treatment with S. macrophylla hexane fraction (SMHF) and S. macrophylla water fraction (SMWF). Our continuous research study revealed that SMWF had antioxidant properties, which might be one of the factors contributing to its emerging wound healing properties because antioxidants are known to act as suppressors of the inflammatory pathway and aid the transition towards cell proliferation. In addition, all samples had critical wavelengths that indicated that they were able to absorb the whole UVB range and some parts of the UVA wavelength. This suggested that S. macrophylla might contain potential photoprotective bioactive compounds, which could be developed into anti-UVB photoprotective sunscreens. Thus, this warrants further studies focusing on isolation and identifications of the bioactive compounds responsible for both its photoprotective and wound healing properties. A deeper study on mechanisms of the pathways that were affected by these compounds should be conducted as well to better understand this natural product and develop it into a potential cosmeceutical ingredient.
Camille Keisha Mahendra; Loh Teng Hern Tan; Cayvern Kishen Mahendra; Hooi-Leng Ser; Priyia Pusparajah; Thet Thet Htar; Lay-Hong Chuah; Wei Hsum Yap; Siah Ying Tang; Long Chiau Ming; Yoon-Yen Yow; Bey Hing Goh. The Potential of Sky Fruit as an Anti-Aging and Wound Healing Cosmeceutical Agent. Cosmetics 2021, 8, 79 .
AMA StyleCamille Keisha Mahendra, Loh Teng Hern Tan, Cayvern Kishen Mahendra, Hooi-Leng Ser, Priyia Pusparajah, Thet Thet Htar, Lay-Hong Chuah, Wei Hsum Yap, Siah Ying Tang, Long Chiau Ming, Yoon-Yen Yow, Bey Hing Goh. The Potential of Sky Fruit as an Anti-Aging and Wound Healing Cosmeceutical Agent. Cosmetics. 2021; 8 (3):79.
Chicago/Turabian StyleCamille Keisha Mahendra; Loh Teng Hern Tan; Cayvern Kishen Mahendra; Hooi-Leng Ser; Priyia Pusparajah; Thet Thet Htar; Lay-Hong Chuah; Wei Hsum Yap; Siah Ying Tang; Long Chiau Ming; Yoon-Yen Yow; Bey Hing Goh. 2021. "The Potential of Sky Fruit as an Anti-Aging and Wound Healing Cosmeceutical Agent." Cosmetics 8, no. 3: 79.
The water situation in Southeast Asia has changed from one of relative abundance to one of relative scarcity. Conventional water management that strategized around the provision of adequate water supply to users has limited sustainability. Though nations in this region have adopted the United Nations Sustainable Development Plan into their water management framework, successful outcomes are limited thus far. Water literacy has a growing importance for improving water sustainability, especially in developing countries. A literature search was employed to extract data on the different dimensions of water literacy in Southeast Asia including the sources and consumption patterns, water governance and management, and sociodemographic elements as well as the various aspects of water related challenges faced. Results from the review and analysis show that a large proportion of Southeast Asian populations are not part of a water sustainable society, and this presents a major hurdle for the countries to meet United Nations Sustainable Development Goal 6 by 2030. Therefore, active cognitive engagement through the creation of a water literate environment is critical for breaking the chain of water illiteracy and to achieve long-term water sustainability in Southeast Asia countries. Overall, this paper provides a critical analysis on lessons learnt from the region that can be mirrored in other parts of the world.
Geetha Maniam; Phaik Eong Poh; Thet Thet Htar; Wai Ching Poon; Lay Hong Chuah. Water Literacy in the Southeast Asian Context: Are We There Yet? Water 2021, 13, 2311 .
AMA StyleGeetha Maniam, Phaik Eong Poh, Thet Thet Htar, Wai Ching Poon, Lay Hong Chuah. Water Literacy in the Southeast Asian Context: Are We There Yet? Water. 2021; 13 (16):2311.
Chicago/Turabian StyleGeetha Maniam; Phaik Eong Poh; Thet Thet Htar; Wai Ching Poon; Lay Hong Chuah. 2021. "Water Literacy in the Southeast Asian Context: Are We There Yet?" Water 13, no. 16: 2311.
The rise in cancer cases in recent years is an alarming situation worldwide. Despite the tremendous research and invention of new cancer therapies, the clinical outcomes are not always reassuring. Cancer cells could develop several evasive mechanisms for their survivability and render therapeutic failure. The continuous use of conventional cancer therapies leads to chemoresistance, and a higher dose of treatment results in even greater toxicities among cancer patients. Therefore, the search for an alternative treatment modality is crucial to break this viscous cycle. This paper explores the suitability of curcumin combination treatment with other cancer therapies to curb cancer growth. We provide a critical insight to the mechanisms of action of curcumin, its role in combination therapy in various cancers, along with the molecular targets involved. Curcumin combination treatments were found to enhance anticancer effects, mediated by the multitargeting of several signalling pathways by curcumin and the co-administered cancer therapies. The preclinical and clinical evidence in curcumin combination therapy is critically analysed, and the future research direction of curcumin combination therapy is discussed.
Wei-Yang Kong; Siew Ngai; Bey-Hing Goh; Learn-Han Lee; Thet-Thet Htar; Lay-Hong Chuah. Is Curcumin the Answer to Future Chemotherapy Cocktail? Molecules 2021, 26, 4329 .
AMA StyleWei-Yang Kong, Siew Ngai, Bey-Hing Goh, Learn-Han Lee, Thet-Thet Htar, Lay-Hong Chuah. Is Curcumin the Answer to Future Chemotherapy Cocktail? Molecules. 2021; 26 (14):4329.
Chicago/Turabian StyleWei-Yang Kong; Siew Ngai; Bey-Hing Goh; Learn-Han Lee; Thet-Thet Htar; Lay-Hong Chuah. 2021. "Is Curcumin the Answer to Future Chemotherapy Cocktail?" Molecules 26, no. 14: 4329.
In this day and age, the expectation of cosmetic products to effectively slow down skin photoaging is constantly increasing. However, the detrimental effects of UVB on the skin are not easy to tackle as UVB dysregulates a wide range of molecular changes on the cellular level. In our research, irradiated keratinocyte cells not only experienced a compromise in their redox system, but processes from RNA translation to protein synthesis and folding were also affected. Aside from this, proteins involved in various other processes like DNA repair and maintenance, glycolysis, cell growth, proliferation, and migration were affected while the cells approached imminent cell death. Additionally, the collagen degradation pathway was also activated by UVB irradiation through the upregulation of inflammatory and collagen degrading markers. Nevertheless, with the treatment of Swietenia macrophylla (S. macrophylla) seed extract and fractions, the dysregulation of many genes and proteins by UVB was reversed. The reversal effects were particularly promising with the S. macrophylla hexane fraction (SMHF) and S. macrophylla ethyl acetate fraction (SMEAF). SMHF was able to oppose the detrimental effects of UVB in several different processes such as the redox system, DNA repair and maintenance, RNA transcription to translation, protein maintenance and synthesis, cell growth, migration and proliferation, and cell glycolysis, while SMEAF successfully suppressed markers related to skin inflammation, collagen degradation, and cell apoptosis. Thus, in summary, our research not only provided a deeper insight into the molecular changes within irradiated keratinocytes, but also serves as a model platform for future cosmetic research to build upon. Subsequently, both SMHF and SMEAF also displayed potential photoprotective properties that warrant further fractionation and in vivo clinical trials to investigate and obtain potential novel bioactive compounds against photoaging.
Camille Mahendra; Syafiq Abidin; Thet Htar; Lay-Hong Chuah; Shafi Khan; Long Ming; Siah Tang; Priyia Pusparajah; Bey Goh. Counteracting the Ramifications of UVB Irradiation and Photoaging with Swietenia macrophylla King Seed. Molecules 2021, 26, 2000 .
AMA StyleCamille Mahendra, Syafiq Abidin, Thet Htar, Lay-Hong Chuah, Shafi Khan, Long Ming, Siah Tang, Priyia Pusparajah, Bey Goh. Counteracting the Ramifications of UVB Irradiation and Photoaging with Swietenia macrophylla King Seed. Molecules. 2021; 26 (7):2000.
Chicago/Turabian StyleCamille Mahendra; Syafiq Abidin; Thet Htar; Lay-Hong Chuah; Shafi Khan; Long Ming; Siah Tang; Priyia Pusparajah; Bey Goh. 2021. "Counteracting the Ramifications of UVB Irradiation and Photoaging with Swietenia macrophylla King Seed." Molecules 26, no. 7: 2000.
The aim of this work is to contribute to the research in finding lead compounds for clinical use, to identify new drugs that target the SARS-CoV-2 virus main protease (Mpro). In this study, we used molecular docking strategies to analyze 2.5-diaminobenzophenone compounds against Malaria and to compare results with the Nelfinavir as a FDA-approved HIV-1 protease inhibitor recommended for the treatment of COVID-19. These efforts identified the potential compounds against SAR-COV-2 Mpro with the docking scores ranges from −6.1 to −7.75 kcal/mol, which exhibited better interactions than the Nelfinavir. Among thirty-six studied, compounds 20c, 24c, 30c, 34c, 35c and 36c showed the highest affinity and involved in forming hydrophobic interactions with Glu166, Thr24, Thr25, and Thr26 residues and forming H-bonding interactions with Gln189, Cys145, and His41residues. Pharmacokinetic properties and toxicity (ADMET) were also determined for identified compounds. This study result in the identification of two compounds 35 and 36 having high binding affinity, good pharmacokinetics properties and lowest toxicity. The structural stability and dynamics of lead compounds within the active site of 3CLpro was also examined using molecular dynamics (MD) simulation. Essential dynamics demonstrated that the two complexes remain stable during the entire duration of simulation. We have shown that these two lead molecules would have the potential to act as promising drug-candidates and would be of interest as starting point for designing compounds against the SARS-CoV-2.
Mebarka Ouassaf; Salah Belaidi; Muneerah Mogren Al Mogren; Samir Chtita; Shafi Ullah Khan; Thet Thet Htar. Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2. Journal of King Saud University - Science 2021, 33, 101352 -101352.
AMA StyleMebarka Ouassaf, Salah Belaidi, Muneerah Mogren Al Mogren, Samir Chtita, Shafi Ullah Khan, Thet Thet Htar. Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2. Journal of King Saud University - Science. 2021; 33 (2):101352-101352.
Chicago/Turabian StyleMebarka Ouassaf; Salah Belaidi; Muneerah Mogren Al Mogren; Samir Chtita; Shafi Ullah Khan; Thet Thet Htar. 2021. "Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2." Journal of King Saud University - Science 33, no. 2: 101352-101352.
G protein-coupled receptors (GPCRs) belong to the largest family of protein targets comprising over 800 members in which at least 500 members are the therapeutic targets. Among the GPCRs, G protein-coupled estrogen receptor-1 (GPER-1) has shown to have the ability in estrogen signaling. As GPER-1 plays a critical role in several physiological responses, GPER-1 has been considered as a potential therapeutic target to treat estrogen-based cancers and other non-communicable diseases. However, the progress in the understanding of GPER-1 structure and function is relatively slow due to the availability of a only a few selective GPER-1 modulators. As with many GPCRs, the X-ray crystal structure of GPER-1 is yet to be resolved and thus has led the researchers to search for new GPER-1 modulators using homology models of GPER-1. In this review, we aim to summarize various approaches used in the generation of GPER-1 homology model and their applications that have resulted in new GPER-1 ligands. Highlights Features and role of homology modeling in structure. Approaches to model structure. Application of the homology model for the identification of new ligand. Communicated by Ramaswamy H. Sarma
Shafi Ullah Khan; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu; Thet Thet Htar. G protein-coupled estrogen receptor-1: homology modeling approaches and application in screening new GPER-1 modulators. Journal of Biomolecular Structure and Dynamics 2020, 1 -11.
AMA StyleShafi Ullah Khan, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu, Thet Thet Htar. G protein-coupled estrogen receptor-1: homology modeling approaches and application in screening new GPER-1 modulators. Journal of Biomolecular Structure and Dynamics. 2020; ():1-11.
Chicago/Turabian StyleShafi Ullah Khan; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu; Thet Thet Htar. 2020. "G protein-coupled estrogen receptor-1: homology modeling approaches and application in screening new GPER-1 modulators." Journal of Biomolecular Structure and Dynamics , no. : 1-11.
The current research work is an endeavor to study the chemical profiling and enzyme-inhibition potential of different polarity solvent (n-hexane, dichloromethane—DCM and methanol—MeOH) extracts from the aerial and stem parts of Buxus papillosa C.K. Schneid. All the extracts were analyzed for HPLC-PDA phenolic quantification, while both (aerial and stem) DCM extracts were studied for UHPLC-MS phytochemical composition. The inhibitory activity against the clinically important enzymes having crucial role in different pathologies like skin diseases (tyrosinase), inflammatory problems (lipoxygenase—LOX) and diabetes mellitus (α-amylase) were studied using standard in vitro bioassays. The DCM extracts upon UHPLC-MS analysis conducted in both negative and positive ionization modes has led to the tentative identification of 52 important secondary metabolites. Most of these belonged to the alkaloid, flavonoid, phenolic and triterpenoid classes. The HPLC-PDA polyphenolic quantification identified the presence of 10 phenolic compounds. Catechin was present in significant amounts in aerial-MeOH (7.62 ± 0.45 μg/g extract) and aerial-DCM (2.39 ± 0.51-μg/g extract) extracts. Similarly, higher amounts of epicatechin (2.76 ± 0.32-μg/g extract) and p-hydroxybenzoic acid (1.06 ± 0.21 μg/g extract) were quantified in aerial-DCM and stem-MeOH extracts, respectively. Likewise, all the extracts exhibited moderate inhibition against all the tested enzymes. These findings explain the wide usage of this plant in folklore medicine and suggest that it could be further studied as an origin of novel bioactive phytocompounds and for the designing of new pharmaceuticals.
Hammad Saleem; Thet Thet Htar; Rakesh Naidu; Gokhan Zengin; Marcello Locatelli; Angela Tartaglia; Syafiq Asnawi Zainal Abidin; Nafees Ahemad. Phytochemical Composition and Enzyme Inhibition Studies of Buxus papillosa C.K. Schneid. Processes 2020, 8, 757 .
AMA StyleHammad Saleem, Thet Thet Htar, Rakesh Naidu, Gokhan Zengin, Marcello Locatelli, Angela Tartaglia, Syafiq Asnawi Zainal Abidin, Nafees Ahemad. Phytochemical Composition and Enzyme Inhibition Studies of Buxus papillosa C.K. Schneid. Processes. 2020; 8 (7):757.
Chicago/Turabian StyleHammad Saleem; Thet Thet Htar; Rakesh Naidu; Gokhan Zengin; Marcello Locatelli; Angela Tartaglia; Syafiq Asnawi Zainal Abidin; Nafees Ahemad. 2020. "Phytochemical Composition and Enzyme Inhibition Studies of Buxus papillosa C.K. Schneid." Processes 8, no. 7: 757.
At present, there are no proven agents for the treatment of 2019 coronavirus disease (COVID-19). The available evidence has not allowed guidelines to clearly recommend any drugs outside the context of clinical trials. One of the most important SARS-CoV-2 protein targets for therapeutics is the 3C-like protease (main protease, Mpro). Here in this study we utilize the recently published 6W63 crystal structure of Mpro complexed with a non-covalent inhibitor X77. Various docking methods FRED, HYBRID, CDOCKER and LEADFINDER tools were benchmark to optimally re-dock the co-crystal ligand within the active site of SARS-COV-2 Mpro. This study was restricted to molecular docking without validation by molecular dynamics simulations. CDOCKER was found to depict the exact binding of co-crystal ligand having lowest RMSD of less than 2 A. Interactions with the SARS-COV-2 Mpro may play a key role in fighting against viruses. Dexamethasone was found to bind with a high affinity to the same sites of the SARS-COV-2 Mpro than the Remdesivir. Dexamethasone was forming six hydrogen bonds compared to the three hydrogen bonds formed by Remdesivir within the active site of SARS-COV-2 Mpro. LEU141, GLY143, HIS163, GLU166, GLN192 were the key amino acid residue of SAR-COV-2 Mpro involved in stabilizing the complex between Dexamethasone and SARS-COV-2 Mpro. The results suggest the effectiveness of Dexamethasone as potent drugs against SARS-CoV-2 since it bind tightly to its Mpro. In addition, the results also suggest that dexamethasone as top antiviral treatments option than the Remdesivir with high potential to fight the SARS-CoV-2.
Shafi Ullah Khan; Thet.Thet Htar. Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach. 2020, 1 .
AMA StyleShafi Ullah Khan, Thet.Thet Htar. Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach. . 2020; ():1.
Chicago/Turabian StyleShafi Ullah Khan; Thet.Thet Htar. 2020. "Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach." , no. : 1.
At present, there are no proven agents for the treatment of 2019 coronavirus disease (COVID-19). The available evidence has not allowed guidelines to clearly recommend any drugs outside the context of clinical trials. One of the most important SARS-CoV-2 protein targets for therapeutics is the 3C-like protease (main protease, Mpro). Here in this study we utilize the recently published 6W63 crystal structure of Mpro complexed with a non-covalent inhibitor X77. Various docking methods FRED, HYBRID, CDOCKER and LEADFINDER tools were benchmark to optimally re-dock the co-crystal ligand within the active site of SARS-COV-2 Mpro. This study was restricted to molecular docking without validation by molecular dynamics simulations. CDOCKER was found to depict the exact binding of co-crystal ligand having lowest RMSD of less than 2 A. Interactions with the SARS-COV-2 Mpro may play a key role in fighting against viruses. Dexamethasone was found to bind with a high affinity to the same sites of the SARS-COV-2 Mpro than the Remdesivir. Dexamethasone was forming six hydrogen bonds compared to the three hydrogen bonds formed by Remdesivir within the active site of SARS-COV-2 Mpro. LEU141, GLY143, HIS163, GLU166, GLN192 were the key amino acid residue of SAR-COV-2 Mpro involved in stabilizing the complex between Dexamethasone and SARS-COV-2 Mpro. The results suggest the effectiveness of Dexamethasone as potent drugs against SARS-CoV-2 since it bind tightly to its Mpro. In addition, the results also suggest that dexamethasone as top antiviral treatments option than the Remdesivir with high potential to fight the SARS-CoV-2.
Shafi Ullah Khan; Thet.Thet Htar. Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach. 2020, 1 .
AMA StyleShafi Ullah Khan, Thet.Thet Htar. Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach. . 2020; ():1.
Chicago/Turabian StyleShafi Ullah Khan; Thet.Thet Htar. 2020. "Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach." , no. : 1.
Estrogen receptors are important regulators of the growth of breast tumors. The complexity of estrogen signaling became apparent when some of its effects did not fit the time course for transcriptional signalling. Estrogen receptors (ER), ERα and ERβ are classical steroid receptors that typically dimerize and translocate to the nucleus after ligand binding while 7-transmembrane G
Shafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. 2020, 1 .
AMA StyleShafi Khan, Thet Thet Htar, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. . 2020; ():1.
Chicago/Turabian StyleShafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. 2020. "Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators." , no. : 1.
Estrogen receptors are important regulators of the growth of breast tumors. The complexity of estrogen signaling became apparent when some of its effects did not fit the time course for transcriptional signalling. Estrogen receptors (ER), ERα and ERβ are classical steroid receptors that typically dimerize and translocate to the nucleus after ligand binding while 7-transmembrane G
Shafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. 2020, 1 .
AMA StyleShafi Khan, Thet Thet Htar, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. . 2020; ():1.
Chicago/Turabian StyleShafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. 2020. "Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators." , no. : 1.
Estrogen receptors are important regulators of the growth of breast tumors. The complexity of estrogen signaling became apparent when some of its effects did not fit the time course for transcriptional signalling. Estrogen receptors (ER), ERα and ERβ are classical steroid receptors that typically dimerize and translocate to the nucleus after ligand binding while 7-transmembrane G
Shafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. 2020, 1 .
AMA StyleShafi Khan, Thet Thet Htar, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. . 2020; ():1.
Chicago/Turabian StyleShafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. 2020. "Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators." , no. : 1.
Estrogen receptors are important regulators of the growth of breast tumors. The complexity of estrogen signaling became apparent when some of its effects did not fit the time course for transcriptional signalling. Estrogen receptors (ER), ERα and ERβ are classical steroid receptors that typically dimerize and translocate to the nucleus after ligand binding while 7-transmembrane G
Shafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. 2020, 1 .
AMA StyleShafi Khan, Thet Thet Htar, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. . 2020; ():1.
Chicago/Turabian StyleShafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. 2020. "Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators." , no. : 1.
Estrogen receptors are important regulators of the growth of breast tumors. The complexity of estrogen signaling became apparent when some of its effects did not fit the time course for transcriptional signalling. Estrogen receptors (ER), ERα and ERβ are classical steroid receptors that typically dimerize and translocate to the nucleus after ligand binding while 7-transmembrane G
Shafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. 2020, 1 .
AMA StyleShafi Khan, Thet Thet Htar, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu. Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators. . 2020; ():1.
Chicago/Turabian StyleShafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. 2020. "Pharmacophore-based virtual screening: Identification of new scaffolds as GPER-1 modulators." , no. : 1.
G protein-coupled estrogen receptor-1 (GPER-1) is a seven transmembrane receptor, responsible for mediating rapid estrogen signaling in many physiological responses in reproductive, nervous, endocrine, immune and cardiovascular systems. Due to unavailability of the crystal structure of GPER-1, a sequential ligand-based virtual screening (LBVS) and structure-based screening (SBVS)
Shafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators. 2020, 1 .
AMA StyleShafi Khan, Thet Thet Htar, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu. Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators. . 2020; ():1.
Chicago/Turabian StyleShafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. 2020. "Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators." , no. : 1.
G protein-coupled estrogen receptor-1 (GPER-1) is a seven transmembrane receptor, responsible for mediating rapid estrogen signaling in many physiological responses in reproductive, nervous, endocrine, immune and cardiovascular systems. Due to unavailability of the crystal structure of GPER-1, a sequential ligand-based virtual screening (LBVS) and structure-based screening (SBVS)
Shafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators. 2020, 1 .
AMA StyleShafi Khan, Thet Thet Htar, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu. Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators. . 2020; ():1.
Chicago/Turabian StyleShafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. 2020. "Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators." , no. : 1.
G protein-coupled estrogen receptor-1 (GPER-1) is a seven transmembrane receptor, responsible for mediating rapid estrogen signaling in many physiological responses in reproductive, nervous, endocrine, immune and cardiovascular systems. Due to unavailability of the crystal structure of GPER-1, a sequential ligand-based virtual screening (LBVS) and structure-based screening (SBVS)
Shafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators. 2020, 1 .
AMA StyleShafi Khan, Thet Thet Htar, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu. Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators. . 2020; ():1.
Chicago/Turabian StyleShafi Khan; Thet Thet Htar; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu. 2020. "Retrospective and prospective validated high-throughput virtual screening approach for the identification of new GPER-1 modulators." , no. : 1.
The plants of the Bougainvillea genus are widely explored regarding nutritive and medicinal purposes. In this study, dichloromethane (DCM) and methanol (MeOH) extracts of Bougainvillea glabra (Choisy.) aerial and flower parts were analyzed for high-performance liquid chromatography with photodiode array detection (HPLC–PDA), ultra-high-performance liquid chromatography–mass spectrometry (UHPLC–MS) phytochemical composition, and enzyme inhibition potential against key enzymes involved in diabetes (α-amylase), skin problems (tyrosinase), and inflammatory disorders (lipoxygenase (LOX)). HPLC–PDA quantification revealed the identification of nine different polyphenolics, amongst which both flower extracts were richest. The flower MeOH extract contained the highest amount of catechin (6.31 μg/g), gallic acid (2.39 μg/g), and rutin (1.26 μg/g). However, none of the quantified compounds were detected in the aerial DCM extract. UHPLC–MS analysis of DCM extracts revealed the tentative identification of 27 secondary metabolites, where the most common belonged to terpenoid, alkaloid, and phenolic derivatives. Similarly, for enzyme inhibition, all the extracts presented moderate activity against tyrosinase and α-amylases, whereas, for LOX, both methanolic extracts showed higher percentage inhibition compared with DCM extracts. Based on our findings, B. glabra could be regarded as a perspective starting material for designing novel pharmaceuticals.
Hammad Saleem; Thet Thet Htar; Rakesh Naidu; Sirajudheen Anwar; Gokhan Zengin; Marcello Locatelli; Nafees Ahemad. HPLC–PDA Polyphenolic Quantification, UHPLC–MS Secondary Metabolite Composition, and In Vitro Enzyme Inhibition Potential of Bougainvillea glabra. Plants 2020, 9, 388 .
AMA StyleHammad Saleem, Thet Thet Htar, Rakesh Naidu, Sirajudheen Anwar, Gokhan Zengin, Marcello Locatelli, Nafees Ahemad. HPLC–PDA Polyphenolic Quantification, UHPLC–MS Secondary Metabolite Composition, and In Vitro Enzyme Inhibition Potential of Bougainvillea glabra. Plants. 2020; 9 (3):388.
Chicago/Turabian StyleHammad Saleem; Thet Thet Htar; Rakesh Naidu; Sirajudheen Anwar; Gokhan Zengin; Marcello Locatelli; Nafees Ahemad. 2020. "HPLC–PDA Polyphenolic Quantification, UHPLC–MS Secondary Metabolite Composition, and In Vitro Enzyme Inhibition Potential of Bougainvillea glabra." Plants 9, no. 3: 388.
Molecular docking is one of the most frequently used technique in structure-based drug design. Molecular docking can predict the binding-conformation and interactions of small molecule to the appropriate binding site within the target protein. This tutorial aimed to design a step by step protocol to get the basic insight into the molecular docking calculations employing very simple and easy to follow procedure
Shafi Ullah Khan; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu; Thet Thet Htar. Illustrated step by step protocol to perform molecular docking: Human estrogen receptor complex with 4-hydroxytamoxifen as a case study. Progress in Drug Discovery & Biomedical Science 2020, 3, 1 .
AMA StyleShafi Ullah Khan, Nafees Ahemad, Lay-Hong Chuah, Rakesh Naidu, Thet Thet Htar. Illustrated step by step protocol to perform molecular docking: Human estrogen receptor complex with 4-hydroxytamoxifen as a case study. Progress in Drug Discovery & Biomedical Science. 2020; 3 (1):1.
Chicago/Turabian StyleShafi Ullah Khan; Nafees Ahemad; Lay-Hong Chuah; Rakesh Naidu; Thet Thet Htar. 2020. "Illustrated step by step protocol to perform molecular docking: Human estrogen receptor complex with 4-hydroxytamoxifen as a case study." Progress in Drug Discovery & Biomedical Science 3, no. 1: 1.
Background: Naproxen (NP) is a non-steroidal anti-inflammatory drug with poor aqueous solubility and low oral bioavailability, which may lead to therapeutic failure. NP causes crucial GIT irritation, bleeding, and peptic and duodenal ulcers. Purpose of the study: This study aimed to engineer and characterize polymer hybrid enteric microspheres using an integrated (experimental and molecular modelling) approach with further development to solid dosage form with modified drug release kinetics and improved bioavailability. Materials and methods: NP loaded polymer hybrid enteric microspheres (PHE-Ms) were fabricated by using a modified solvent evaporation technique coupled with molecular modelling (MM) approach. The PHE-Ms were characterized by particle size, distribution, morphology, crystallinity, EE, drug-polymer compatibility, and DSC. The optimized NP loaded PHE-Ms were further subjected to downstream procedures including tablet dosage form development, stability studies and comparative in vitro-in vivo evaluation. Results: The hydrophobic polymer EUD-L100 and hydrophilic polymer HPMC-E5 delayed and modified drug release at intestinal pH while imparting retardation of NP release at gastric pH to diminish the gastric side effects. The crystallinity of the NP loaded PHE-Ms was established through DSC and P (XRD). The particle size for the developed formulations of PEH-Ms (M1-M5) was in the range from 29.06 ±7.3–74.31 ± 17.7 μm with Span index values of 0.491–0.69, respectively. The produced NP hybrid microspheres demonstrated retarded drug release at pH 1.2 and improved dissolution at pH 6.8. The in vitro drug release patterns were fitted to various release kinetic models and the best-followed model was the Higuchi model with a release exponent “n” value > 0.5. Stability studies at different storage conditions confirmed stability of the NP loaded PHE-Ms based tablets (P<0.05). The molecular modelling (MM) study resulted in adequate binding energy of co-polymer complex SLS-Eudragit-HPMC-Naproxen (−3.9 kcal/mol). In contrast to the NP (unprocessed) and marketed formulations, a significant increase in the Cmax of PHE-MT1 (44.41±4.43) was observed. Conclusion: The current study concludes that developing NP loaded PHE-Ms based tablets could effectively reduce GIT consequences with restored therapeutic effects. The modified release pattern could improve the dissolution rate and enhancement of oral bioavailability. The MM study strengthens the polymer-drug relationship in microspheres.
Hajra Afeera Hameed; Shahzeb Khan; Muhammad Shahid; Riaz Ullah; Ahmed Bari; Syed Saeed Ali; Zahid Hussain; Muhammad Sohail; Shafi Ullah Khan; Thet Thet Htar. Engineering of Naproxen Loaded Polymer Hybrid Enteric Microspheres for Modified Release Tablets: Development, Characterization, in silico Modelling and in vivo Evaluation. Drug Design, Development and Therapy 2020, ume 14, 27 -41.
AMA StyleHajra Afeera Hameed, Shahzeb Khan, Muhammad Shahid, Riaz Ullah, Ahmed Bari, Syed Saeed Ali, Zahid Hussain, Muhammad Sohail, Shafi Ullah Khan, Thet Thet Htar. Engineering of Naproxen Loaded Polymer Hybrid Enteric Microspheres for Modified Release Tablets: Development, Characterization, in silico Modelling and in vivo Evaluation. Drug Design, Development and Therapy. 2020; ume 14 ():27-41.
Chicago/Turabian StyleHajra Afeera Hameed; Shahzeb Khan; Muhammad Shahid; Riaz Ullah; Ahmed Bari; Syed Saeed Ali; Zahid Hussain; Muhammad Sohail; Shafi Ullah Khan; Thet Thet Htar. 2020. "Engineering of Naproxen Loaded Polymer Hybrid Enteric Microspheres for Modified Release Tablets: Development, Characterization, in silico Modelling and in vivo Evaluation." Drug Design, Development and Therapy ume 14, no. : 27-41.