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针对SARS-CoV-2 Mpro Spike Protein的天然抑制剂的SAR,分子对接和分子动态模拟

Aqsa Salamat¹, Naveen Kosar¹, Ayesha Mohyuddin¹

¹Department of Chemistry, University of Management and Technology (UMT), C-II, Johar Town, Lahore 54770, Pakistan.

Molecules (Basel, Switzerland)

|March 13, 2024

概括

这项研究确定了kaempferol作为一种强大的天然化合物,可以抑制SARS-CoV-2主要蛋白酶 (Mpro). 分子模拟证实了其稳定的相互作用,表明了新的COVID-19药物开发的潜力.

科学领域:

计算化学和分子建模.
药理学和药物发现
病毒学和传染病学.

背景情况:

SARS-CoV-2 突变构成了全球健康威胁,需要新的治疗策略.
药物开发的关键病毒标包括人类的 ангиотензин转化酶-2 (ACE2) 受体,SARS-CoV-2 主蛋白酶 (Mpro) 和尖端蛋白.
植物衍生化合物提供了丰富的潜在治疗剂来源,因为它们的多样化分子结构和与生物点的相互作用.

研究的目的:

通过计算方式研究来自选定的植物物种的植物化学物质与SARS-CoV-2主蛋白酶 (Mpro) 的结合潜力.
评估这些相互作用的几何,电子和热力学特性.
评估潜在的抗COVID-19药物开发中最有前途的化合物的稳定性和药物相似性.

主要方法:

植物化学品与SARS-CoV-2 Mpro之间的分子相互作用的计算分析 (PDB ID: 6LU7).
评估分子间力量,结合亲和力和关键相互作用残留物.
100 ns的分子动态模拟来评估连接体-蛋白质复合体的稳定性.

主要成果:

凯姆费醇成为最强大的结合配体,具有-7.7 kcal mol-1.1 的结合亲和力.
凯费醇与包括ASP-187,CYS-145,SER-144,LEU 141,MET-165和GLU-166在内的关键残留物形成稳定的相互作用.
分子动力学模拟证实了kaempferol-Mpro相互作用的稳定性,GLU-166保持了33%的接触强度,并观察到显著的结构变化.

结论:

凯姆菲罗尔证明了作为一种主要化合物的显著潜力,用于开发新的抗COVID-19疗法.
它有利的结合亲和力,相互作用概况和稳定性表明它适合进一步的药物设计和开发.
对结构-活性关系 (SAR),药理动力学和药物相似性的进一步调查是有必要的.

关键词:

在 COVID-19 疫情中,密度函数理论 (DFT) 是指密度函数理论.分子对接 (MD) 是指分子对接.分子动力学模拟模拟药物动力学药物动力学结构活动关系 (SAR)

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