基于分子对接与分子动力学模拟的NorA抑制剂虚拟筛选
Virtual screening of NorA inhibitors based on molecular docking and molecular dynamics simulation
石欢 1王宇红 2孟盼 2曹东升1
作者信息
- 1. 湖南中医药大学科技创新中心,长沙 410208;中南大学湘雅医学院,长沙 410013
- 2. 湖南中医药大学科技创新中心,长沙 410208
- 折叠
摘要
目的 基于计算机的方法筛选天然产物数据库中潜在的新型NorA抑制剂.方法 利用分子对接、ADMET性质预测、分子动力学模拟、结合自由能计算等方法进行虚拟筛选.结果 筛选得到4个化合物,它们通过与NorA蛋白发生特异性非共价相互作用而结合,分子动力学模拟也表明这些复合物体系在模拟时间内保持稳定.结论 这4个化合物具有潜在的NorA抑制活性,本研究为发现新的NorA抑制剂提供了新思路,并为进一步实验验证和药物开发提供了潜在候选化合物.
Abstract
Objective To screen potential novel NorA inhibitors from natural product databases by computer-based methods.Methods Virtual screening was conducted with molecular docking,ADMET property prediction,molecular dynamics simulation,and binding free energy calculation.Results Four compounds were identified,which interacted with NorA proteins through specific non-covalent interactions.Molecular dynamics simulations showed that these complex systems remained stable throughout the simulation.Conclusion The obtained 4 compounds show promising NorA inhibition potential.This research introduces a novel concept to uncover new NorA inhibitors and identifies potential compounds for future experimental testing and drug development.
关键词
外排泵抑制剂/虚拟筛选/分子对接/分子动力学模拟Key words
efflux pump inhibitor/virtual screening/molecular docking/molecular dynamics simulation引用本文复制引用
出版年
2024
NETL
NSTL
万方数据