Disrupting SARS-CoV-2: molecular dynamics insights into the role of human β-defensin 2 and α-defensin 5 peptides in membrane structure alteration

IF 3.8 Q2 CHEMISTRY, PHYSICAL Chemical Physics Impact Pub Date : 2024-09-07 DOI:10.1016/j.chphi.2024.100727
M.A. Dashti , D. Mohammad-Aghaie , O. Bavi
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Abstract

As a part of the host-defense system of many organisms, defensins are considered a suitable option for treating infection agents. Using the molecular dynamics simulation, this work studied the effects of two important human antimicrobial peptides, human β-defensin 2 and human α-defensin 5 on the SARS-CoV-2 membrane. The results demonstrate that defensin peptides notably alter the bilayer membrane's structure and physicochemical activity leading to a hydrophobic mismatch that impacts transmembrane protein channel function. This study elucidates the antiviral mechanisms of defensins and their therapeutic potential, offering valuable insights for researchers in virology and public health seeking novel medications.

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破坏 SARS-CoV-2:通过分子动力学深入了解人类 β-defensin 2 和 α-defensin 5 肽在膜结构改变中的作用
作为许多生物宿主防御系统的一部分,防御素被认为是治疗感染病原体的合适选择。本研究利用分子动力学模拟研究了两种重要的人类抗菌肽--人类β防御素2和人类α防御素5对SARS-CoV-2膜的影响。研究结果表明,防御素肽显著改变了双层膜的结构和理化活性,导致疏水错配,从而影响跨膜蛋白通道的功能。这项研究阐明了防御素的抗病毒机制及其治疗潜力,为病毒学和公共卫生研究人员寻求新型药物提供了宝贵的见解。
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来源期刊
Chemical Physics Impact
Chemical Physics Impact Materials Science-Materials Science (miscellaneous)
CiteScore
2.60
自引率
0.00%
发文量
65
审稿时长
46 days
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