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- Title
斑马鱼急性无机砷暴露后肝脏差异表达 基因的生物信息学分析.
- Authors
张新生; 张 越; 孙 纳
- Abstract
In order to identify drug candidates lor the treatment of SARS-CoV-2 infection, a virtual screening of drugs against SARS-CoV-2 was conducted. Using Spike protein (S protein) and 3CL protease (Main protease) as targets and 2 726 small molecular drugs approved by the US Food and Drug Administration (FDA) as candidates for molecular docking, we screened three small molecule drugs (Abarelix, Cetrorelix and Tannic acid) with strong binding effect with S protein and one small molecule drug(Goserelin) with strong binding effect with 3CL protease, all of which have the ability to inhibit SARS-CoV-2 replication process theoretically. Drug candidates targeting 3CL protease were compared with Paxlovid developed by Pfizer Inc and each drug had similar binding sites and interactions near the 130 -200th residues of 3CL protease. In addition, the physical and chemical properties of drug candidates and their interactions with genes were analyzed. This research may provide a reference for the development of drugs for treatment of SARS-CoV-2 infection.
- Subjects
TANNINS; UNITED States. Food &; Drug Administration; SMALL molecules; CHEMICAL properties; MOLECULAR docking; COVID-19 treatment; PFIZER Inc.
- Publication
Chinese Journal of Bioinformatics, 2024, Vol 22, Issue 1, p26
- ISSN
1672-5565
- Publication type
Article
- DOI
10.12113/2022110003