{"title":"Biological Efficacy of 40 Noncovalent SARS-CoV-2 Main Protease Inhibitors: A Computational Study","authors":"Sravani Joshi, Ruby Srivastava","doi":"10.1007/s40995-024-01749-y","DOIUrl":null,"url":null,"abstract":"<div><p>The COVID-19 crisis caused by Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has prompted the world to accelerate many drugs and vaccines for emergency use. Several inhibitors with the potent enzymatic inhibition and cellular antiviral activity are reported to target the main protease (M<sup>pro</sup>) of SARS-CoV-2. We selected ML188 and its 39 analogs to study the physicochemical properties and biological efficacy of these inhibitors. Results showed that these inhibitors are highly stable and chemically active. With good bioavailability, none of the inhibitors showed poor intestinal absorption. Few toxicity related issues, high Gastrointestinal (GI) absorption and no Blood-brain barrier (BBB) activity is seen in most of the inhibitors. The involvement of these inhibitors with multitargets indicated their potential usage for drug repurposing.</p></div>","PeriodicalId":600,"journal":{"name":"Iranian Journal of Science and Technology, Transactions A: Science","volume":"49 2","pages":"307 - 318"},"PeriodicalIF":1.4000,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Iranian Journal of Science and Technology, Transactions A: Science","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1007/s40995-024-01749-y","RegionNum":4,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
Abstract
The COVID-19 crisis caused by Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has prompted the world to accelerate many drugs and vaccines for emergency use. Several inhibitors with the potent enzymatic inhibition and cellular antiviral activity are reported to target the main protease (Mpro) of SARS-CoV-2. We selected ML188 and its 39 analogs to study the physicochemical properties and biological efficacy of these inhibitors. Results showed that these inhibitors are highly stable and chemically active. With good bioavailability, none of the inhibitors showed poor intestinal absorption. Few toxicity related issues, high Gastrointestinal (GI) absorption and no Blood-brain barrier (BBB) activity is seen in most of the inhibitors. The involvement of these inhibitors with multitargets indicated their potential usage for drug repurposing.
期刊介绍：
The aim of this journal is to foster the growth of scientific research among Iranian scientists and to provide a medium which brings the fruits of their research to the attention of the world’s scientific community. The journal publishes original research findings – which may be theoretical, experimental or both - reviews, techniques, and comments spanning all subjects in the field of basic sciences, including Physics, Chemistry, Mathematics, Statistics, Biology and Earth Sciences
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
