In Silico Analysis and Molecular Docking of Human Antimicrobial Peptides for Targeting Monkeypox Virus: Potential Therapeutic Implications of Histatin 5 Peptide.

IF 1.9 4区医学 Q3 CHEMISTRY, MEDICINAL

Medicinal Chemistry Pub Date : 2025-01-01 DOI:10.2174/0115734064312418240614104220

Deeksha Sarojini Devi Radhakumar, Sundar Thiyagarajan, Kaushik Rajaram, Rajesh Parsanathan

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引用次数: 0

Abstract

Background: Monkeypox, a viral zoonotic disease akin to smallpox, has posed significant public health challenges, particularly in Africa. Recent outbreaks, including those in India, underscore the global threat it poses.

Objective: In this study, we explore a novel approach to combat monkeypox virus (MPXV) infection by targeting its surface proteins, crucial for viral entry and fusion.

Methods: Employing advanced computational techniques, we predict and refine the 3D structures of MPXV surface proteins and human antimicrobial peptides (hAMPs), specifically Histatin 1, 3, and their cleaved product, Histatin 5 (HIS 5). Further, molecular docking was carried out for MPXV surface proteins with hAMP HIS using HDOCK and Cluspro 2.0. Protein-peptide interactions were analyzed using PdbSum. Finally, the physicochemical properties of HIS peptides were determined using CamSol.

Results: Our findings suggest HIS 5 as a potential therapeutic peptide against MPXV, warranting further investigation through in vitro and in vivo studies.

Conclusion: This study sheds light on the efficacy of the HIS family in targeting MPXV and advocates for continued exploration of HIS 5's antiviral effects.

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针对猴痘病毒的人抗菌肽的硅分析和分子对接：组蛋白5肽的潜在治疗意义。

背景：猴痘是一种类似天花的病毒性人畜共患疾病，已构成重大的公共卫生挑战，特别是在非洲。最近的疫情，包括印度的疫情，突显了它构成的全球威胁。目的：在这项研究中，我们探索了一种新的方法，通过靶向猴痘病毒（MPXV）的表面蛋白来对抗猴痘病毒（MPXV）感染，这是病毒进入和融合的关键。方法：采用先进的计算技术，预测和完善MPXV表面蛋白和人类抗菌肽（hAMPs）的三维结构，特别是组蛋白1、3及其裂解产物组蛋白5 （his5）。利用HDOCK和Cluspro 2.0对MPXV表面蛋白与hAMP HIS进行分子对接。使用PdbSum分析蛋白-肽相互作用。最后，用CamSol测定HIS肽的理化性质。结果：我们的研究结果表明HIS 5是一种潜在的抗MPXV治疗肽，值得通过体外和体内研究进一步研究。结论：本研究揭示了HIS家族靶向MPXV的有效性，并倡导继续探索HIS 5的抗病毒作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Medicinal Chemistry 医学-医药化学

CiteScore

4.30

自引率

4.30%

发文量

109

审稿时长

12 months

期刊介绍： Aims & Scope Medicinal Chemistry a peer-reviewed journal, aims to cover all the latest outstanding developments in medicinal chemistry and rational drug design. The journal publishes original research, mini-review articles and guest edited thematic issues covering recent research and developments in the field. Articles are published rapidly by taking full advantage of Internet technology for both the submission and peer review of manuscripts. Medicinal Chemistry is an essential journal for all involved in drug design and discovery.