Open AccessIn Silico Molecular Docking and Interaction Analysis of Traditional Chinese Medicines Against SARS-CoV-2 Receptor
Author(s) -
Gang Li,
Wei Zhou,
Xiurong Zhao,
Ying Xie
Publication year - 2021
Publication title -
natural product communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.221
H-Index - 44
eISSN - 1934-578X
pISSN - 1555-9475
DOI - 10.1177/1934578x211015030
Subject(s) - docking (animal) , in silico , covid-19 , coronavirus , chemistry , pharmacology , traditional medicine , computational biology , biology , biochemistry , medicine , infectious disease (medical specialty) , veterinary medicine , disease , pathology , gene
The novel coronavirus, 2019-nCoV, has led to a major pandemic in 2020 and is responsible for more than 2.9 million officially recorded deaths worldwide. As well as synthetic anti-viral drugs, there is also a need to explore natural herbal remedies. The Traditional Chinese Medicines (TCMs) system has been used for thousands of years for the prevention, diagnosis, and treatment of several chronic diseases. In this paper, we performed an in silico molecular docking and interaction analysis of TCMs against SARS-CoV-2 receptor RNA-dependent RNA polymerase (RdRp). We obtained the 5 most effective plant compounds which had a better binding affinity towards the target receptor protein. These compounds areforsythoside A, rutin, ginkgolide C, icariside II, and nolinospiroside E. The top-ranked compound, based on docking score, was nolinospiroside, a glycoside found in Ophiopogon japonicas that has antioxidant properties. Protein-ligand interaction analysis discerned that nolinospiroside formed a strong bond between ARG 349 of the protein receptor and the carboxylate group of the ligand, forming a stable complex. Hence, nolinospiroside could be deployed as a lead compound against SARS-CoV-2 infection that can be further investigated for its potential benefits in curbing the viral infection.