Details

Autor(en) / Beteiligte

• Pham, Minh Quan
• Vu, Khanh B
• Han Pham, T. Ngoc
• Thuy Huong, Le Thi
• Tran, Linh Hoang
• Tung, Nguyen Thanh
• Vu, Van V
• Nguyen, Trung Hai
• Ngo, Son Tung

Titel

Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations

Ist Teil von

• RSC advances, 2020-08, Vol.1 (53), p.31991-31996

Ort / Verlag

England: Royal Society of Chemistry

Erscheinungsjahr

2020

Link zum Volltext

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• Originating for the first time in Wuhan, China, the outbreak of SARS-CoV-2 has caused a serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable. Therefore, in this study, we have tried to predict a list of potential inhibitors for SARS-CoV-2 main protease (Mpro) using a combination of molecular docking and fast pulling of ligand (FPL) simulations. The approaches were initially validated over a set of eleven available inhibitors. Both Autodock Vina and FPL calculations produced consistent results with the experiments with correlation coefficients of R Dock = 0.72 ± 0.14 and R W = −0.76 ± 0.10, respectively. The combined approaches were then utilized to predict possible inhibitors that were selected from a ZINC15 sub-database for SARS-CoV-2 Mpro. Twenty compounds were suggested to be able to bind well to SARS-CoV-2 Mpro. Among them, five top-leads are periandrin V , penimocycline , cis-p-Coumaroylcorosolic acid , glycyrrhizin , and uralsaponin B . The obtained results could probably lead to enhance the COVID-19 therapy. A combination of Autodock Vina and FPL calculations suggested that periandrin V , penimocycline , cis-p-Coumaroylcorosolic acid , glycyrrhizin , and uralsaponin B are able to bind well to SARS-CoV-2 Mpro.