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Molecular Docking, DFT Studies and ADMET Simulations for Evaluating Already Approved FDA Drugs as Inhibitors for SARS-Cov-2 RNADependent Polymerase
Letters in Drug Design & Discovery ( IF 1.2 ) Pub Date : 2021-06-30 , DOI: 10.2174/1570180817999201211192513
Manos C. Vlasiou 1 , Kyriakos I. Ioannou 1 , Kyriaki S. Pafiti 1
Affiliation  

Background: Remdesivir, a drug in use for Ebola it is already tested in clinical trials phase III.

Objective: To evaluate any other possible related structures with similar properties that could be used in clinical trials for COVID-19.

Methods: Molecular docking studies, DFT studies, ADMET studies.

Result: Saquinavir is a chemical structure with similar and even a better chemical activity that drugs that entered clinical trials for COVID-19.

Conclusion: Saquinavir should be entered the clinical trials for the treatment of the COVID-19 disease, as it has shown excellent binding affinities to SARS Cov-2 RNA depended polymerase and forms stable complexes with the protein and could possible inhibited its action.



中文翻译:

用于评估已获 FDA 批准的药物作为 SARS-Cov-2 RNA 依赖性聚合酶抑制剂的分子对接、DFT 研究和 ADMET 模拟

背景:瑞德西韦是一种用于埃博拉病毒的药物,已在临床试验 III 期进行测试。

目标:评估可用于 COVID-19 临床试验的具有类似特性的任何其他可能的相关结构。

方法:分子对接研究、DFT 研究、ADMET 研究。

结果:沙奎那韦是一种化学结构,与进入 COVID-19 临床试验的药物具有相似甚至更好的化学活性。

结论:沙奎那韦应进入治疗 COVID-19 疾病的临床试验,因为它对 SARS Cov-2 RNA 依赖的聚合酶显示出优异的结合亲和力,并与蛋白质形成稳定的复合物,并可能抑制其作用。

更新日期:2021-06-30
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