Screening of active components from Chinese materia medica against SARS-CoV-2 based on literature mining and molecular docking / 中草药

ABSTRACT

Objective: To screen the active components from Chinese materia medica (CMM) against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) based on literature mining and molecular docking. Methods: Candidate CMMs were collected from recently published prescriptions against COVID-19. The active components and protein targets of candidate CMMs were collected from TCMSP, CNKI and PubMed. SARS-CoV-2 3CL hydrolase (Mpro) has been determined by academician Zihe Rao’s team at Shanghai Technical University. The molecular docking was performed by AutoDock vina software. Results: A total of 11 high-frequency used candidate CMMs were obtained by literature mining, and 469 candidate components were found from TCMSP and literatures. The binding energy of all the components were calculated by molecular docking and 41 components of them were less than -33.44 kJ/mol. Among them, saikosaponin (E, B1, D, F, B2, C2, A) and glycyrrhizin had the lower binding energies. The results showed that Bupleuri Radix, Glycyrrhizae Radix et Rhizoma and Lonicerae Japonicae Flos contained more active components against SARS-CoV-2. Conclusion: The active components of CMMs against SARS-CoV-2 were screened based on literature mining and molecular docking, which provides a reference for exploration and discovery of new anti-SARS-CoV-2 drugs.