作者
Helen Power, Jiadai Wu, Stuart Turville, Anupriya Aggarwal, Peter Valtchev, Aaron Schindeler, Fariba Dehghani
发表日期
2022/2/1
期刊
Bioorganic chemistry
卷号
119
页码范围
105574
出版商
Academic Press
简介
The COVID-19 pandemic caused by the SARS-CoV-2 virus has led to a major public health burden and has resulted in millions of deaths worldwide. As effective treatments are limited, there is a significant requirement for high-throughput, low resource methods for the discovery of novel antivirals. The SARS-CoV-2 spike protein plays a key role in viral entry and has been identified as a therapeutic target. Using the available spike crystal structure, we performed a virtual screen with a library of 527 209 natural compounds against the receptor binding domain of this protein. Top hits from this screen were subjected to a second, more comprehensive molecular docking experiment and filtered for favourable ADMET properties. The in vitro activity of 10 highly ranked compounds was assessed using a virus neutralisation assay designed to facilitate viral entry in a physiologically relevant manner via the plasma membrane …
引用总数
学术搜索中的文章