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对细菌相互作用的洞察:使用分子对接和分子动力学方法将含的1,2,4-triazoles与抗生素进行比较

Nataliya Korol¹, Oksana Holovko-Kamoshenkova¹, Ruslan Mariychuk²

¹Organic Chemistry Department, Educational and Research Institute of Chemistry and Ecology, Uzhhorod National University, Fedyntsa st. 53/1, Uzhhorod 88000, Ukraine.

|September 18, 2024

概括

两种新型化合物显示出作为新的抗菌剂的潜力. 化合物1对黄金球菌酶的结合性和稳定性优于万科米辛,而化合物2对Serratia marcescens酶的有效性具有竞争力.

科学领域:

生物化学生化学
计算化学的计算化学
药理学药理学是指药理学的学科.

背景情况:

药物酶相互作用对于治疗的发展至关重要.
需要新的抗微生物药物来对抗耐药细菌.
黄金葡萄球菌和Serratia marcescens是人类重要的病原体.

研究的目的:

评估两种新化合物 (1和2) 对细菌酶的结合亲和力和稳定性.
为了将新型化合物与已知抗生素万科米辛和美罗相比较.
探索化合物1和2作为新型治疗剂的潜力.

主要方法:

分子对接模拟以评估结合相互作用和亲和关系.
分子动力学 (MD) 模拟来分析复杂的稳定性和动态行为.
根平均平方偏差 (RMSD) 和根平均平方偏差 (RMSF) 值的分析.

主要成果:

两种化合物1和2都显示出对目标酶有前途的结合特征.
化合物1表现出较低的结合能和较高的稳定性 (低RMSD/RMSF) 与金黄色葡萄球菌酶比vancomycin.
化合物2的稳定性和结合行为与梅罗相似,对抗塞拉提亚marcescens酶.

结论:

化合物1显示出作为治疗黄金葡萄球菌 (Staphylococcus aureus) 的治疗剂的巨大潜力.
化合物2显示作为替代或补充剂的承诺为Serratia marcescens感染.
这些计算发现支持对化合物1和2的进一步研究和开发.

关键词:

1,2,4-Triazol-3-thioneone是一种可靠的药物.杀菌剂是一种杀菌剂.分子对接是分子对接.分子动力学分子动力学塞拉蒂亚 (Serratia marcescensens) 是一种的植物.黄金葡萄球菌黄金葡萄球菌对于每一个甲基.

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