期刊
INDIAN JOURNAL OF PHARMACEUTICAL SCIENCES
卷 84, 期 1, 页码 173-181出版社
INDIAN PHARMACEUTICAL ASSOC
DOI: 10.36468/pharmaceutical-sciences.908
关键词
Novel coronavirus; virtual screening; molecular dynamic simulation; small molecular compounds; main protease protein
资金
- Key Research Projects on Emergency Prevention and Control of New Coronavirus Infected Pneumonia from Jinhua Science and Technology Bureau [2020XG-11]
By using molecular docking and molecular dynamic simulation, researchers have identified potential compounds with anti-novel coronavirus properties, providing valuable insights for drug development.
Molecular docking technology was employed to predict and exploit potential main protein inhibitors of novel coronavirus ribonucleic acid dependent ribonucleic acid polymerase by virtual screening of twenty hundred thousand natural molecules in ZINC database. By targeting main protease of novel coronavirus by Schrodinger Maestro software and molecular dynamic simulation, the affinity and stability of the complex formed between the compound and the main protease of novel coronavirus were carefully analyzed. Base on high-throughput virtual screening, twelve compounds with higher molecular docking score were selected from twenty hundred thousand compounds database, compound ZINC000096222420 has the highest docking score of -8.693. The results from molecular dynamic simulation and binding free energy calculation reveal that the structure of the complex is highly stable, which has high potential to accelerate the development of anti-severe acute respiratory syndrome coronavirus 2 drugs.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据