寻找抗猴痘病毒DNA聚合酶活性的潜在植物化学物质的计算研究

IF 3.3 3区医学 Q1 INTEGRATIVE & COMPLEMENTARY MEDICINE Journal of Traditional and Complementary Medicine Pub Date : 2023-09-01 DOI:10.1016/j.jtcme.2023.04.002

Seshu Vardhan, Suban K. Sahoo

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引用次数: 1

摘要

目的猴痘病毒（MPXV）的爆发是一种新出现的医学关注流行病，全球确诊感染病例65353例，死亡115例。自2022年5月以来，MPXV通过各种传播方式在全球迅速传播，包括直接接触、呼吸道飞沫和双方自愿的性行为。由于可用于治疗MPXV的药物对策有限，本研究旨在确定潜在的植物化学物质（柠檬苦素、三萜和多酚）作为靶向MPXV的DNA聚合酶蛋白的拮抗剂，最终目的是抑制病毒DNA复制机制和免疫介导的反应。方法利用AutoDock Vina、iGEMDOCK和HDOCK server程序进行蛋白质DNA和蛋白质配体分子对接。BIOVIA探索工作室和ChimeraX用于评估蛋白质与配体的相互作用。GROMACS 2021用于分子动力学模拟。使用在线服务器SwissADME和pKCSM计算ADME和毒性特性。结果609种植物化学物质的分子对接和主要植物化学物质甘草酸和芹菜素-7-O-葡糖苷酸的分子动力学模拟产生了有用的数据，支持了植物化学物质阻断猴痘病毒DNA聚合酶活性的能力。结论计算结果支持适当的植物化学物质可以用于猴痘病毒的辅助治疗。

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Computational studies on searching potential phytochemicals against DNA polymerase activity of the monkeypox virus

Objectives

The outbreak of monkeypox virus (MPXV) is an emerging epidemic of medical concern with 65353 confirmed cases of infection and a fatality of 115 worldwide. Since May 2022, MPXV has been rapidly disseminating across the globe through various modes of transmission, including direct contact, respiratory droplets, and consensual sex. Because of the limited medical countermeasures available to treat MPXV, the present study aimed to identify potential phytochemicals (limonoids, triterpenoids, and polyphenols) as antagonists to target the DNA polymerase protein of MPXV with the ultimate goal to inhibit the viral DNA replication mechanism and immune-mediated responses.

Methods

The protein-DNA and protein-ligand molecular docking were performed with the help of computational programs AutoDock Vina, iGEMDOCK and HDOCK server. The BIOVIA Discovery studio and ChimeraX were used to evaluate the protein-ligand interactions. The GROMACS 2021 was used for the molecular dynamics simulations. The ADME and toxicity properties were computed by using online servers SwissADME and pKCSM.

Results

Molecular docking of 609 phytochemicals and molecular dynamics simulations of lead phytochemicals glycyrrhizinic acid and apigenin-7-O-glucuronide generated useful data that supported the ability of phytochemicals to obstruct the DNA polymerase activity of the monkeypox virus.