Mosayebnia, Mona published the artcileIn silico prediction of SARS-CoV-2 main protease and polymerase inhibitors: 3D-Pharmacophore modelling, Application In Synthesis of 55981-09-4, the main research area is tegobuvir SARS CoV2 protease polymerase inhibitor pharmacophore modeling; RdRp; SARS-CoV-2; docking study; pharmacophore modelling; protease 3Clpro.
The outbreak of the second severe acute respiratory syndrome coronavirus (SARS-CoV-2) known as COVID-19 has caused global concern. No effective vaccine or treatment to control the virus has been approved yet. Social distancing and precautionary protocols are still the only way to prevent person-to-person transmission. We hope to identify anti-COVID-19 activity of the existing drugs to overcome this pandemic as soon as possible. The present study used HEX and AutoDock Vina softwares to predict the affinity of about 100 medicinal structures toward the active site of 3-chymotrypsin-like protease (3Clpro) and RNA-dependent RNA polymerase (RdRp), sep. Afterwards, MOE software and the pharmacophore-derived query methodol. were employed to determine the pharmacophore model of their inhibitors. Tegobuvir () and compound showed the best binding affinity toward RdRp and 3Clpro of SARS-CoV-2 in silico, resp. Tegobuvir -previously applied for hepatitis C virus- formed highly stable complex with uncommon binding pocket of RdRp (E total: -707.91 Kcal/mol) in silico. In addition to compound, tipranavir () and atazanavir () as FDA-approved HIV protease inhibitors were tightly interacted with the active site of SARS-CoV-2 main protease as well. Based on pharmacophore modeling, a good structural pattern for potent candidates against SARS-CoV-2 main enzymes is suggested. Re-tasking or taking inspiration from the structures of tegobuvir and tipranavir can be a proper approach toward coping with the COVID-19 in the shortest possible time and at the lowest cost.
Journal of Biomolecular Structure and Dynamics published new progress about Computer program. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Application In Synthesis of 55981-09-4.
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