Pharmacognosy Research,2021,13,3,149-157.DOI:10.5530/pres.13.3.7Published:June 2021Type:Original ArticleAuthors:Rajib Hossain, Muhammad Torequl Islam, Pranta Ray, Divya Jain, Abu Saim Mohammad Saikat, Lutfun Nahar, Anupam Das Talukdar, Satyajit Sarker, Seyed Abdulmajid Ayatollahi, Miquel Martorell, Farzad Kobarfard, Natália Cruz-Martins, Khattab Al-Khafaji, Anca Oana Docea, and Daniela Calina Author(s) affiliations:Rajib Hossain1, Muhammad Torequl Islam1, Pranta Ray2, Divya Jain3, Abu Saim Mohammad Saikat4, Lutfun Nahar5, Anupam Das Talukdar6, Satyajit Sarker7, Seyed Abdulmajid Ayatollahi8,9, Miquel Martorell10, Farzad Kobarfard8,11, Natália Cruz-Martins12,13,14, Khattab Al-Khafaji15, Anca Oana Docea16, Daniela Calina17, Javad Sharifi-Rad8,18,* 1Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Dhaka, BANGLADESH. 2Department of Biomedical Engineering, Huazhong University of Science and Technology, Wuhan, CHINA. 3Department of Bioscience and Biotechnology, Banasthali Vidyapith, Rajasthan, INDIA. 4Department of Biochemistry and Molecular Biology, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, BANGLADESH. 5Faculty of Science, Liverpool John Moores University, Liverpool L33AF, England, UK. 6Ethnobotany and Natural product Research Laboratory, Department of Life Science and Bioinformatics, Assam University, Silchar-11, Assam, India. 7School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool L3 3AF, England, UK. 8Phytochemistry Research Center, Shahid Beheshti University of Medical Sciences, Tehran, IRAN. 9Department of Pharmacognosy and Biotechnology, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, IRAN. 10Department of Nutrition and Dietetics, Faculty of Pharmacy, and Centre for Healthy Living, University of Concepción, Concepción, CHILE. 11Department of Medicinal Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, IRAN. 12Faculty of Medicine, University of Porto, Alameda Professor Hernâni Monteiro, Porto, PORTUGAL. 13Institute for Research and Innovation in Health (i3S), University of Porto, Porto, PORTUGAL. 14Laboratory of Neuropsychophysiology, Faculty of Psychology and Education Sciences, University of Porto, Porto, PORTUGAL. 15Graduate School of Natural and Applied Sciences, Gaziantep University, Gaziantep, TURKEY. 16Department of Toxicology, University of Medicine and Pharmacy of Craiova, Craiova, ROMANIA. 17Department of Clinical Pharmacy, University of Medicine and Pharmacy of Craiova, Craiova, ROMANIA. 18Facultad de Medicina, Universidad del Azuay, Cuenca, ECUADOR. Abstract:Background: The plant-derived bioflavonoid amentoflavone has many important biological activities, among them remarkable antiviral effects, even against severe acute respiratory syndrome Coronavirus (SARS-CoV). It inhibits severe acute respiratory syndrome coronavirus (SARS-CoV) with an IC50 value of 8.3 μM. TMPRSS-2 activity is now thought to be the only factor necessary for cell entry and viral pathogenesis). In comparison, 3CLPRO is needed for COVID-19 replication and maturation during its life cycle. Aim: This study aims to perform an in silico study on amentoflavone activity against structural and non-structural severe acute respiratory syndrome coronavirus (SARS-CoV)-2 3-chymotrypsin-like protease (3CLPRO) and human transmembrane protease serine 2 (TMPRSS-2) proteins. Materials and Methods: Molecular docking studies were carried out using compounds against 3CLPRO and TMPRSS-2 proteins through the Swiss model, Uniport, PROCHECK, Swiss PDB viewer, PyMol, PyRx, and Desmond (Schrödinger package) computerized software. Results: Amentoflavone showed strong interactions -9.5 and -7.4 kcal/mol with 3CLPRO and TMPRSS2 proteins, respectively. In any case, it had higher binding affinities than currently approved antiviral drugs, which are underutilized in coronavirus disease (COVID-19). Conclusion: Amentoflavone may be one of the potential leads (drug candidate) to fight human coronavirus, including SARS-CoV-2. Further in vivo studies are needed to support the findings of this study. Keywords:3CLPRO, Amentoflavone, Antiviral potential, COVID-19, Molecular docking, Phenolic compounds, SARS-CoV-2, TMPRSS-2View:PDF (895.99 KB)
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