Amentoflavone, New Hope against SARS-CoV-2: An Outlook through its Scientific Records and an in silico Study
Rajib Hossain, Muhammad Torequl Islam, Pranta Ray, Divya Jain, Abu Saim Mohammad Saikat, Lutfun Nahar, Anupam Das Talukdar, Satyajit D. Sarker, Seyed Abdulmajid Ayatollahi, Miquel Martorell, Farzad Kobarfard, Natália Martins, Khattab Al-Khafaji, Anca Oana Docea, Daniela Călina, Javad Sharifi‐Rad
Abstract
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 IC 50 value of 8.3 M. TMPRSS-2 activity is now thought to be the only factor necessary for cell entry and viral pathogenesis). In comparison, 3CL PRO 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 (3CL PRO ) and human transmembrane protease serine 2 (TMPRSS-2) proteins. Materials and Methods: Molecular docking studies were carried out using compounds against 3CL PRO and TMPRSS-2 proteins through the Swiss model, Uniport, PROCHECK, Swiss PDB viewer, PyMol, PyRx, and Desmond (Schrdinger package) computerized software. Results: Amentoflavone showed strong interactions -9.5 and -7.4 kcal/mol with 3CL PRO 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.