生物信息学
蛋白酶
严重急性呼吸综合征冠状病毒2型(SARS-CoV-2)
2019年冠状病毒病(COVID-19)
药物重新定位
对接(动物)
计算生物学
病毒学
2019-20冠状病毒爆发
伊萨丁
重新调整用途
药品
化学
药理学
生物
医学
传染病(医学专业)
酶
生物化学
疾病
有机化学
护理部
病理
爆发
基因
生态学
作者
Mohit Motiwale,Neetu Singh Yadav,Shashi Kumar,Tushar Kushwaha,Gourav Choudhir,Supriya Sharma,Pradeep Kumar Singour
标识
DOI:10.1080/07391102.2020.1829501
摘要
SARS-CoV-2 is liable for the worldwide coronavirus disease (COVID-19) exigency. This pandemic created the need for all viable treatment strategies available in the market. In this scenario, computer-aided drug design techniques can be efficiently applied for the quick identification of promising drug repurposing candidates. In the current study, we applied the molecular docking approach in conjugation with molecular dynamics (MD) simulations to find out potential inhibitors against Mpro of SARS-CoV-2 from previously reported SARS-3CL protease inhibitors. Our results showed that N-substituted isatin derivatives and pyrazolone compounds could be used as a potent inhibitor and may possess an anti-viral activity against SARS-CoV-2. However, further experimental investigation and validation of the selected hits are required to find out their suitability for clinical trials. Communicated by Ramaswamy H. Sarma.
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