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

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.