{"title":"Screening novel inhibitors targeting SARS-CoV-2 S protein-ACE2 interaction based on molecular docking","authors":"Lei Song, Siwei Bi, J. Gu, Tong Wu, L. He","doi":"10.7501/J.ISSN.0253-2670.2020.09.010","DOIUrl":null,"url":null,"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","PeriodicalId":10295,"journal":{"name":"中草药杂志","volume":"8 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2020-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"中草药杂志","FirstCategoryId":"1095","ListUrlMain":"https://doi.org/10.7501/J.ISSN.0253-2670.2020.09.010","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Pharmacology, Toxicology and Pharmaceutics","Score":null,"Total":0}
引用次数: 2
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
中草药杂志Pharmacology, Toxicology and Pharmaceutics-Pharmaceutical Science
CiteScore
1.10
自引率
0.00%
发文量
23538
期刊介绍：
hinese Traditional and Herbal Drugs, a monthly journal with “zhongcaoyao” as Chinese name, the initial issue was distributed in January, 1970 and its ISSN is 0253-2670. The journal is an academic and technical journal sponsored by Chinese Pharmaceutical Association and Tianjin Institute of Pharmaceutical Research (TIPR). The journal, which has a long history of 41 years, offers the columns of research papers, brief reports, reviews, dissertation, and special treatises to report the recent achievements of our basic study, production, quality control, and clinic application on traditional Chinese medicine and Chinese materia medica. The editorial committee consists of over one hundred of specialists with a great academic attainment in pharmaceutical research, education, production, quality control, and clinic application.
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