基于分子对接筛选靶向sars - cov - 2s蛋白- ace2相互作用的新型抑制剂

Q3 Pharmacology, Toxicology and Pharmaceutics 中草药杂志 Pub Date : 2020-05-12 DOI:10.7501/J.ISSN.0253-2670.2020.09.010

Lei Song, Siwei Bi, J. Gu, Tong Wu, L. He

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引用次数: 2

摘要

目的:通过分子对接筛选靶向SARS-CoV-2 S蛋白- ace2相互作用的抑制剂方法:从Selleck China天然产物库(目录号L1400，天然产物2 054)中收集候选天然产物，由周强团队(PDB: 6M17)确定SARS-CoV-2 S蛋白- ace2的结构，由Discovery Studio进行分子对接。通过虚拟氨基酸突变实验确定关键氨基酸，建立结合腔，从天然化合物文库中筛选出地黄皂苷、金银花皂苷A、连叶苷B、金银花皂苷B、双头花皂苷B、毛茛皂苷D、桔梗皂苷D、紫锥花皂苷、人参皂苷Rb2、人参皂苷Rc、绿原酸C等11个化合物。从天然产物文库中筛选出11个靶向SARS-CoV-2 S蛋白- ace2相互作用的潜在抑制剂，为研究新型抗SARS-CoV-2药物提供参考

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

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

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来源期刊

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.