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设计,合成,评估和模拟SARS-CoV-2 M^pro 抑制剂的分子动力学

Qinghua Yang^1,2, Keli Zong^3,2, Xu Zhao⁴

¹College of Petrochemical Engineering, Liaoning Petrochemical University, Liaoning 113001, China.

ACS medicinal chemistry letters

|April 16, 2025

概括

研究人员修改了尼尔马特雷尔维尔.

科学领域:

药用化学医学化学
计算机化药物设计技术
病毒学病毒学

背景情况:

严重急性呼吸系统综合征-冠状病毒2 (SARS-CoV-2) 是导致COVID-19的原因.
SARS-CoV-2 主蛋白酶 (Mpro) 对于病毒复制和治疗点至关重要.
尼尔马特里尔维尔是一种Mpro抑制剂,具有可修改的P4片段.

研究的目的:

为了增强尼尔马特里尔维尔对SARS-CoV-2的抑制活性,Mpro.
为了探索nirmatrelvir的P4片段的结构修改.

主要方法:

计算机辅助药物设计 (CADD),包括分子对接和结合自由能量计算.
预测ADMET的特性和评估合成可行性.
在体外IC50测量和分子动力学 (MD) 模拟.

主要成果:

设计和评估了11种新的尼马特雷尔维尔类 analog.
大多数化合物显示出显著的SARS-CoV-2 Mpro抑制潜力 (IC50:0.04350.9989μM).
化合物2-5a和2-5f表现出与nirmatrel.vir相比较的抑制活性.

结论:

尼尔马特里尔维尔的P4片段的结构修饰可以产生强大的Mpro抑制剂.
化合物2-5a和2-5f是抗SARS-CoV-2药物开发的有希望的候选物.
这项研究为开发针对SARS-CoV-2的新疗法提供了基础.

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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...