Radhakumar Deeksha Sarojini Devi, Thiyagarajan Sundar, Rajaram Kaushik, Parsanathan Rajesh
Department of Biotechnology, School of Integrative Biology, Central University of Tamil Nadu, Neelakudi, Thiruvarur, Tamil Nadu, 610 005, India.
Department of Microbiology, School of Life Sciences, Central University of Tamil Nadu, Neelakudi, Thiruvarur, Tamil Nadu, 610 005, India.
Med Chem. 2025;21(4):294-308. doi: 10.2174/0115734064312418240614104220.
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.
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.
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.
Our findings suggest HIS 5 as a potential therapeutic peptide against MPXV, warranting further investigation through and studies.
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.
猴痘是一种类似于天花的病毒性人畜共患病，对公共卫生构成了重大挑战，尤其是在非洲。包括印度在内的近期疫情凸显了其对全球构成的威胁。
在本研究中，我们探索了一种通过靶向猴痘病毒（MPXV）表面蛋白来对抗其感染的新方法，这些表面蛋白对于病毒进入和融合至关重要。
利用先进的计算技术，我们预测并优化了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（HIS 5）。此外，使用HDOCK和Cluspro 2.0对MPXV表面蛋白与hAMP HIS进行了分子对接。使用PdbSum分析蛋白质-肽相互作用。最后，使用CamSol确定了HIS肽的物理化学性质。
我们的研究结果表明HIS 5是一种针对MPXV的潜在治疗性肽，值得通过进一步的[此处原文缺失相关内容]和[此处原文缺失相关内容]研究进行深入探究。
本研究揭示了HIS家族在靶向MPXV方面的功效，并主张继续探索HIS 5的抗病毒作用。
