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生物化学和生物物理性质,分子对接和动力学研究对azelastine的作用

Natarajan Elangovan¹, Natarajan Arumugam², Anandaraj Pennamuthiriyan³

¹Centre for Global Health Research, Saveetha Medical College, Saveetha Institute of Medical and Technical Sciences, India; Faculty of Health and Life Sciences, INTI International University, Persiaran Perdana BBN, Putra Nilai, 71800 Nilai, Negeri Sembilan, Malaysia.

Biochemical and biophysical research communications

|April 13, 2025

概括

计算研究优化了4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 甲基-4--4-) 甲基-4--1--2H) - 一 (IA) 的结构. 自然键轨道分析显示了显著的稳定能量,分子对接显示了与Mycobacterium tuberculosis ArgF.的良好相互作用.

科学领域:

计算化学的计算化学
分子建模分子建模
药用化学医学化学

背景情况:

化合物4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 甲基-4-) 甲基-1 - - - - - - - 2H) 一 (IA) 需要进行结构和电子表征.
了解分子特性对于药物发现和材料科学至关重要.

研究的目的:

为了对IA化合物进行全面的计算调查.
分析其电子结构,热力学特性和潜在的生物活性.

主要方法:

使用高斯软件进行结构优化和属性计算的密度函数理论 (DFT).
对电子相互作用进行自然键轨道 (NBO) 分析.
对抗Mycobacterium结核病ArgF (7NOR) 蛋白质的分子对接和动力学模拟.

主要成果:

优化结构,确定了最长和最短的债券长度.
显著的稳定能量 (253.59 kcal/mol) 从 π (C3-C20) 到 π (N2-C3) 的相互作用.
溶剂对分子静电电位 (MEP) 和HOMO-LUMO频段间隙的影响.
电子定位研究确定了特定的债券对运动.
有利的蛋白质-配体相互作用能量与Mycobacterium结核病ArgF.

结论:

该研究提供了有关IA化合物的电子结构和性能的详细见解.
计算方法成功预测了与Mycobacterium tuberculosis中的关键蛋白质标的有利相互作用.
这些发现支持对IA进行进一步的研究,以寻找潜在的治疗应用.

关键词:

停靠的对接方式福井的功能是福井的功能.模拟MD的模拟方法溶剂效应是一种溶剂效应.拓学上的拓学.

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