Shah Sapan, Chaple Dinesh, Arora Sumit, Yende Subhash, Moharir Keshav, Lohiya Govind
Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Hingna Road, Nagpur, Maharashtra 440016 India.
Pharmacognosy and Phytochemistry Division, Gurunanak College of Pharmacy, Nari, Nagpur, Maharashtra 440026 India.
Netw Model Anal Health Inform Bioinform. 2021;10(1):8. doi: 10.1007/s13721-020-00279-y. Epub 2021 Feb 6.
The severe acute respiratory syndrome COVID-19 declared a global pandemic by WHO has become the present wellbeing worry to the whole world. There is an emergent need to search for possible medications. We report in this study a molecular docking study of eighteen molecules with the main protease (M) responsible for the replication of SARS-CoV-2 virus. The outcome of their molecular simulation and ADMET properties reveal four potential inhibitors of the enzyme (Baicalein-7--diglucoside, Chrysin-7--glucuronide, Oroxindin and Scutellarein) with preference of ligand Chrysin-7--glucuronide that has the second highest binding energy (- 8.6 kcal/mol) and fully obeys the Lipinski's rule of five.
The online version contains supplementary material available at 10.1007/s13721-020-00279-y.
世界卫生组织宣布的严重急性呼吸综合征冠状病毒2（COVID-19）已成为全球目前对健康的担忧。迫切需要寻找可能的药物。我们在本研究中报告了18种分子与负责严重急性呼吸综合征冠状病毒2（SARS-CoV-2）病毒复制的主要蛋白酶（M）的分子对接研究。它们的分子模拟和药物代谢动力学（ADMET）性质的结果揭示了该酶的四种潜在抑制剂（黄芩苷-7-O-二葡萄糖苷、白杨素-7-O-葡萄糖醛酸苷、oroxindin和黄芩素），其中配体白杨素-7-O-葡萄糖醛酸苷具有第二高的结合能（-8.6千卡/摩尔）且完全符合Lipinski的五规则。
在线版本包含可在10.1007/s13721-020-00279-y获取的补充材料。
