化学
生物信息学
药理学
喹啉
2019年冠状病毒病(COVID-19)
冠状病毒
对接(动物)
喹唑啉
严重急性呼吸综合征冠状病毒2型(SARS-CoV-2)
传染病(医学专业)
疾病
生物化学
组合化学
兽医学
医学
基因
病理
有机化学
作者
Esraa Ismail,Shaza W. Shantier,Mona S. Mohammed,Hassan Hussein Musa,Wadah Osman,Ramzi A. Mothana
摘要
The recent outbreak of the highly contagious coronavirus disease 2019 (COVID-19) caused by the novel coronavirus SARS-CoV-2 has created a global health crisis with socioeconomic impacts. Although, recently, vaccines have been approved for the prevention of COVID-19, there is still an urgent need for the discovery of more efficacious and safer drugs especially from natural sources. In this study, a number of quinoline and quinazoline alkaloids with antiviral and/or antimalarial activity were virtually screened against three potential targets for the development of drugs against COVID-19. Among seventy-one tested compounds, twenty-three were selected for molecular docking based on their pharmacokinetic and toxicity profiles. The results identified a number of potential inhibitors. Three of them, namely, norquinadoline A, deoxytryptoquivaline, and deoxynortryptoquivaline, showed strong binding to the three targets, SARS-CoV-2 main protease, spike glycoprotein, and human angiotensin-converting enzyme 2. These alkaloids therefore have promise for being further investigated as possible multitarget drugs against COVID-19.
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