杂环化合物Hispidulin: DFT/TD-DFT方法的理论研究及分子对接研究

A. Ata, A. Tanriverdi, Ümit Yildiko, I. Cakmak
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引用次数: 1

摘要

黄酮类化合物是多酚类植物次生代谢产物,具有抑制阿尔茨海默病(AD)等生物学特性。人们对天然存在的类黄酮进行了大量的研究,以获得治疗AD的有效药物。本研究采用DFT/B3PW91、TD-DFT/B3LYP方法对靶分子hispidulin 4′,5,7-三羟基-6-甲氧基黄酮(THMF)和LANL2DZ (d,p), 6-311G (d,p)进行了基本HOMO-LUMO能量计算,并对优化后的分子几何结构、分子静电势面(MEPS)、非线性光学(NLO)、分子内电荷转移和mulliken原子电荷结构进行了测定,并对结果进行了展示。此外,基于分子对接过程的构效关系来确定被试化合物的作用机理,为进一步研究提供重要信息,从而设计出新的、更高效、更有选择性的体系。
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A Heterocyclic Compound Hispidulin: Theoretical Investigation by DFT/TD-DFT Methods and Molecular Docking Studies
Flavonoids are polyphenolic plant secondary metabolites with biological properties including Alzheimer's disease (AD) inhibition activities. Numerous studies have been conducted on naturally occurring flavonoids modified to obtain effective drugs for the management of AD. In this study, DFT/B3PW91, TD-DFT/B3LYP methods of target molecule hispidulin 4′,5,7-Trihydroxy-6-Methoxyflavone (THMF) and LANL2DZ (d,p), 6-311G (d,p) basic HOMO-LUMO energy calculations, optimized molecular geometry, molecular electrostatic potential surface (MEPS), non-linear optics (NLO), charge transfer within the molecule and mulliken atomic charges structure were determined and the results were displayed. Moreover the identification of the mechanism of action of the tested compound based on the structure-activity relationship with the molecular docking process is to provide important information to be considered for further research, and thus to design new, more efficient and selective systems.
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