抗严重急性呼吸系统综合征冠状病毒2型主要蛋白酶的植物蛋白酶抑制剂：一种计算机方法

IF 2.1 4区医学 Q3 VIROLOGY

Future Virology Pub Date : 2023-05-01 DOI:10.2217/fvl-2022-0189

Adrianne M Lima, A. Á. de Souza, Jackson L. Amaral, V. N. Freire, Pedro F N Souza, H. D. de Oliveira

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引用次数: 0

摘要

目的:利用生物信息学工具评价植物蛋白酶抑制剂(PIs)与SARS-CoV-2 Mpro的相互作用。材料与方法:这是一项基于分子对接、分子动力学模拟和量子生物化学计算的计算机研究。结果:菠萝胱抑素和芝麻胱抑素与Mpro发生变构相互作用，导致显著的结构改变。这些构象变化导致Mpro蛋白水解位点的面积和体积减少，可能影响蛋白酶活性，从而减少病毒复制。结论:本研究突出了植物pi作为未来COVID-19新疗法体内研究候选药物的治疗潜力。

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Plant protease inhibitors against SARS-CoV-2 main protease: an in silico approach

Aim: To evaluate using bioinformatics tools the interactions between plant protease inhibitors (PIs) and SARS-CoV-2 Mpro. Materials & methods: This was an in silico study based on molecular docking, molecular dynamics simulations and quantum biochemistry calculations. Results: The plant PIs pineapple cystatin and sesame cystatin interacted allosterically with Mpro, leading to significant structural alterations. These conformational changes lead to a reduction of the area and volume of the Mpro proteolytic site, likely affecting the protease activity and, consequently, reducing viral replication. Conclusion: This work highlights the therapeutic potential of plant PIs as candidates for future in vivo investigations into new therapeutics for COVID-19.

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来源期刊

Future Virology 医学-病毒学

CiteScore

4.00

自引率

3.20%

发文量

审稿时长

6-12 weeks

期刊介绍： Future Virology is a peer-reviewed journal that delivers essential information in concise, at-a-glance article formats. Key advances in the field are reported and analyzed by international experts, providing an authoritative but accessible forum for this ever-expanding area of research. It is an interdisciplinary forum for all scientists working in the field today.