相关实验视频

Updated: Jan 11, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

Published on: September 26, 2025

集成机器学习驱动的QSAR建模和系统生物学方法用于识别潜在的SARS-CoV-2 3CLpro抑制剂

A Manaithiya^1,2, R Bhowmik¹, R Ray¹

¹Faculty of Medicine and Health Technology, Tampere University, Tampere, Finland.

SAR and QSAR in environmental research

|November 19, 2025

概括

这项研究开发了一个计算框架来识别SARS-CoV-2 3C类蛋白酶 (3CLpro) 抑制剂. 该方法通过预测化合物生物活性和分析宿主-病原体相互作用,加速发现潜在的抗病毒药物.

科学领域:

计算化学是一种计算化学.
系统生物学系统生物学
药物发现药物发现

背景情况:

SARS-CoV-2 3C样蛋白酶 (3CLpro) 是病毒复制的关键酶,也是关键的治疗点.
为3CLpro开发有效的小分子抑制剂对于抗病毒药物开发至关重要.

研究的目的:

创建一个集成的计算框架,用于识别和评估潜在的3CLpro抑制剂.
加速发现针对SARS-CoV-2的新型抗病毒剂.

主要方法:

利用化学信息学构建定量结构-活性关系 (QSAR) 模型,使用919种化合物的精选数据集.
采用分子对接和动力学模拟来验证QSAR预测并了解原子级相互作用.
进行系统生物学分析,包括基因本体学和KEGG通路丰富,以评估宿主-病原体相互作用.

主要成果:

开发了具有高准确性的预测QSAR模型 (R2train=0.9736,R2test=0.7413).
创建了一个基于网络的工具,3CLpro-Pred,用于快速预测化合物的生物活性.
确定了由潜在抑制剂调节的关键宿主调节基因 (例如,TBK1,PIK3CA),将药物作用与抗病毒和免疫反应联系起来.

结论:

组合计算管道有效地加速了3CLpro抑制剂的发现.
提供了对宿主-病原体界面药物作用的机制性见解.
创建了一个有前途的候选药物列表,以便进一步进行实验验证.

关键词:

ML-QSAR的使用方法在SARS-CoV-2 3CL蛋白酶中,生物活性预测模型的模型分子对接的分子对接.分子动力学模拟模拟系统生物学系统生物学

更多相关视频

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

Live Imaging and Quantification of Viral Infection in K18 hACE2 Transgenic Mice Using Reporter-Expressing Recombinant SARS-CoV-2

Live Imaging and Quantification of Viral Infection in K18 hACE2 Transgenic Mice Using Reporter-Expressing Recombinant SARS-CoV-2

Published on: November 5, 2021

相关概念视频

Structure-Activity Relationships and Drug Design

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...

Single Nucleotide Polymorphisms-SNPs

Single Nucleotide Polymorphisms-SNPs

A single nucleotide polymorphism or SNP is a single nucleotide variation at a specific genomic position in a large population. It is the most prevalent type of sequence variation found in the human genome. Point mutations that occur in more than 1% of the population qualify as SNPs. These are present once every 1000 nucleotides on an average in the human genome. Replacement of a purine with another purine (A/G) or a pyrimidine with another pyrimidine (C/T) is known as a transition. In contrast,...