40种非共价SARS-CoV-2主要蛋白酶抑制剂的生物学效果:计算研究

IF 1.4 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES
Sravani Joshi, Ruby Srivastava
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引用次数: 0

摘要

由严重急性呼吸系统综合征冠状病毒2 (SARS-CoV-2)引起的COVID-19危机促使世界加速生产许多紧急使用的药物和疫苗。据报道,几种具有有效酶抑制和细胞抗病毒活性的抑制剂可靶向SARS-CoV-2的主要蛋白酶(Mpro)。我们选择ML188及其39个类似物,研究这些抑制剂的理化性质和生物功效。结果表明,这些抑制剂具有较高的稳定性和化学活性。具有良好的生物利用度,没有一种抑制剂显示肠吸收不良。在大多数抑制剂中,几乎没有毒性相关问题,高胃肠道(GI)吸收和无血脑屏障(BBB)活性。这些抑制剂与多靶点的参与表明它们在药物再利用方面的潜在用途。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Biological Efficacy of 40 Noncovalent SARS-CoV-2 Main Protease Inhibitors: A Computational Study

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.

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来源期刊
CiteScore
4.00
自引率
5.90%
发文量
122
审稿时长
>12 weeks
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
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