Screening novel inhibitors targeting SARS-CoV-2 S protein-ACE2 interaction based on molecular docking

Abstract

Objective: To screen inhibitors targeting SARS-CoV-2 S protein-ACE2 interaction by molecular docking Methods: Candidate natural products were collected from Selleck China natural product library (Catalog No L1400, 2 054 natural products) The structure of SARS-CoV-2 S protein-ACE2 had been determined by Qiang Zhou team (PDB: 6M17) The molecular docking was performed by Discovery Studio Results: Based on the virtual amino acid mutation experiment which determined the key amino acids, the binding cavity was created Then, 11 compounds were screened out from the natural compound library: digitonin, Lonicera grisea saponin A, forsythiaside B, L grisea saponin B, Dipsacus asperges saponin B, hederacoside D, platycodon D, echinacoside, ginsenoside Rb2, ginsenoside Rc, and chlorogenic acid C Conclusion: The 11 potential inhibitors targeting SARS-CoV-2 S protein-ACE2 interaction were screened out from natural products library, which provides a reference for the research of new anti SARS-CoV-2 drugs