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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
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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。 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.
作者 石欢 王宇红 孟盼 曹东升 SHI Huan;WANG Yu-hong;MENG Pan;CAO Dong-sheng(Science and Technology Innovation Center of Hunan University of Chinese Medicine,Changsha 410208;Xiangya School of Medicine,Central South University,Changsha 410013)
出处 《中南药学》 CAS 2024年第12期3229-3234,共6页 Central South Pharmacy
关键词 外排泵抑制剂 虚拟筛选 分子对接 分子动力学模拟 efflux pump inhibitor virtual screening molecular docking molecular dynamics simulation
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