数字中医药（英文）2020，Vol.3Issue(4)：239-248,10.DOI:10.1016/j.dcmed.2020.12.003
新型冠状病毒主要蛋白酶6YNQ黄酮类化合物抑制剂的鉴定:一项分子对接研究
Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study
SUMIT Arora 1GOVIND Lohiya 2KESHAV Moharir 2SAPAN Shah 3SUBHASH Yende4
作者信息
- 1. Pharmacognosy and Phytochemistry Department, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India
- 2. Pharmaceutics Department, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India
- 3. Pharmaceutical Chemistry Department, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra 440016, India
- 4. Pharmacology Department, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India
- 折叠
摘要
Abstract
Objective Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent for coronavirus disease 2019 (COVID-19), is responsible for the recent global pandemic. As there are no effective drugs or vaccines available for SARS-CoV-2, we investigated the potential of flavonoids against SARS-CoV-2 main protease 6YNQ. Methods In silico molecular simulation study against SARS-CoV-2 main protease 6YNQ. Results Among the 21 selected flavonoids, rutin demonstrated the highest binding energy (? 8.7 kcal/mol) and displayed perfect binding with the catalytic sites. Conclusions Our study demonstrates the inhibitory potential of flavonoids against SARS-CoV-2 main protease 6YNQ. These computational simulation studies support the hypothesis that flavonoids might be helpful for the treatment of COVID-19.关键词
新型冠状病毒肺炎/新型冠状病毒/蛋白酶6YNQ/计算机预测/分子模拟/虚拟药物筛选/类黄酮Key words
COVID-19/SARS-CoV-2/Protease 6YNQ/In silico/Molecular simulation/Virtual drug screening/Flavonoids引用本文复制引用
SUMIT Arora,GOVIND Lohiya,KESHAV Moharir,SAPAN Shah,SUBHASH Yende..新型冠状病毒主要蛋白酶6YNQ黄酮类化合物抑制剂的鉴定:一项分子对接研究[J].数字中医药（英文）,2020,3(4):239-248,10.
