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作为SARS-CoV-2的有前途的抑制剂,对接肝素硫酸盐基联体是SARS-CoV-2的有希望的抑制剂

Luiz F M A Benício¹, Érica C M Nascimento², João B L Martins^3,4

¹Department of Pharmacy, Faculty of Health Sciences, University of Brasília, Brasília, DF, 70910-900, Brazil.

Journal of molecular modeling

|December 12, 2024

概括

分析了甲酸衍生物的潜力,通过向病毒的尖端蛋白和ACE2受体来抑制SARS-CoV-2. 某些衍生品显示出增强分子相互作用的有希望的反应性.

科学领域:

生物化学生物化学
计算化学计算化学
药物发现药物发现药物发现

背景情况:

肝硫酸盐 (HS) 是一种关键的葡萄糖氨基酸,参与细胞表面相互作用和细胞外矩阵结构.
HS在SARS-CoV-2感染中发挥作用,通过调解蛋白与ACE2受体的结合.

研究的目的:

评估基于HS的分子的电子结构和分子对接.
为了确定潜在的HS衍生物来抑制SARS-CoV-2的进入和复制.

主要方法:

使用B3LYP函数式与6-31+G(d,p) 和def2SVP基础集的HS和四个导数的优化.
电子结构分析以确定分子相互作用和反应性.
针对SARS-CoV-2 3CLpro,RBD和ACE2的分子对接研究.

主要成果:

在RBD-ACE2接口和3CLpro.中观察到非共价相互作用,包括键和范德瓦尔斯力.
SDM3和SDM1分子表现出最低的能量差距 (在溶剂效应下低于154.6kcal/mol),表明高反应性.
在对接研究中,已识别的反应分子显示了增强结合相互作用的潜力.

结论:

HS衍生物显示出作为抗SARS-CoV-2的抗病毒剂的潜力.
计算分析为设计针对病毒进入和复制机制的基于HS的新型抑制剂提供了基础.

关键词:

B3LYPYP 在线播放肝素硫酸盐是什么肝素硫酸盐是什么分子对接是分子对接.这就是SARS-CoV-2病毒.

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相关概念视频

Conjugated Proteins

Conjugated Proteins

Simple proteins and protein complexes contain only amino acids. In contrast, many other proteins, called conjugated proteins, covalently bond with non-protein moieties.
Nucleoproteins are protein complexes that contain nucleic acids, categorized as deoxyribonucleoproteins (DNPs) or ribonucleoproteins (RNPs) respectively. The nucleosome is a typical example of a DNP where nuclear DNA is associated with histone proteins. The major antigen for the Covid-19 virus SARS-CoV is an RNP that is critical...