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抗菌活性预测,分子间和分子内电荷转移调查,反应性分析和腺因衍生物分子对接研究

C Geetha Priya¹, B R Venkatraman¹, I Arockiaraj²

¹Department of Chemistry, Thanthai Periyar Government Arts and Science College (Autonomous), Affiliated to Bharathidasan University, Tiruchirappalli, Tamil Nadu, India.

Journal of biomolecular structure & dynamics

|November 18, 2023

概括

这项研究用密度函数理论 (DFT) 合成和表征了一种新的腺因衍生物ANVA. DFT分析揭示了其分子结构,电子特性,以及作为抗菌剂对抗细菌和真菌感染的潜力.

科学领域:

计算化学计算化学
药用化学医学化学
生物物理学的生物物理.

背景情况:

密度函数理论 (DFT) 是一种用于分子分析的强大计算方法.
腺衍生物在对抗微生物感染方面表现有前途.
了解分子结构和电子特性是药物开发的关键.

研究的目的:

为了合成和描述一种新型的腺因衍生物, (E) -4 -9H-纯素-6-yl) imino) 甲基) -2- methoxyphenol (ANVA).
通过实验和计算方法研究ANVA的分子结构,电子特性和抗菌活性.
探索ANVA作为抗菌剂对抗细菌和真菌感染的潜力.

主要方法:

合成和ANVA的表征.
用B3LYP/cc-pVDZ进行密度函数理论 (DFT) 计算,用于结构优化和光谱分析.
对分子内电荷转移进行自然键轨道 (NBO) 分析.
分子静电电位 (MEP) 和其他量子化学分析.

主要成果:

确定了ANVA的优化分子结构和详细的振动分配.
在实验和计算的振动光谱之间发现了强烈的相关性.
分析了电子特性,包括分子内电荷转移.
进行了对接研究和抗菌活性测定.

结论:

这项研究成功地合成和特征ANVA,一种氨酸-亚丁氨酸衍生物.
DFT计算为ANVA的结构和电子特征提供了全面的见解.
ANVA 显示出潜在的抗菌活性,需要进一步研究治疗应用.

关键词:

在 DFT 方面,它是最重要的.综合合成综合合成抗微生物活性的抗微生物活性.停靠的对接方式分子间和分子内相互作用.拓学的拓学

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