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

ABSTRACT: 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-databas

SUBMITTER: Pham MQ 

PROVIDER: S-EPMC9056572 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature