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Computational Analysis of a Series of Chlorinated Chalcone Derivatives

机译：一系列氯化查耳酮衍生物的计算分析

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A systematic conceptual density functional theory (DFT) analysis was performed on a series of chlorinated chalcones to study the effect of electron distribution on antimicrobial activity. In our previous work, a series of 16 chlorinated chalcones were synthesized to determine the antimicrobial effects of varying the location of the halogen substituent on each aromatic ring of the chalcone. Herein is reported a DFT investigation of those 16 chalcones and a comparison of quantum chemical properties to their antimicrobial activity. DFT global chemical reactivity descriptors (chemical hardness/softness, chem ical potential/electronegativity, and electrophilicity) and local reactivity descriptors (Fukui functions and dual descriptor) were calculated for all compounds using Spartan ’ 18 software. All calculations were carried out at the B3LYP/6-31G* level of theory. Reactivity analysis of the Fukui dual descriptor calculations reveal s sites of nucleophilic and electrophilic attack. These in-silico results provide a foundation for further synthetic optimization of the chalcone skeleton to serve as novel antimicrobial agents.
机译：对一系列氯化查耳酮进行了系统的概念密度泛函理论（DFT）分析，以研究电子分布对抗菌活性的影响。在我们之前的工作中，合成了一系列16个氯化查耳酮，以确定改变查耳酮每个芳香环上卤素取代基的位置的抗菌效果。本文报道了对这16个查耳酮的DFT研究，并将其量子化学性质与其抗菌活性进行了比较。使用Spartan´18软件计算所有化合物的DFT全局化学反应性描述符（化学硬度/柔软度，化学势/电负性和亲电性）和局部反应性描述符（Fukui函数和双重描述符）。所有计算均在B3LYP / 6-31G *理论水平上进行。 Fukui双描述符计算的反应性分析揭示了亲核和亲电攻击的位点。这些 硅内结果为进一步整合查尔酮骨架以用作新型抗菌剂奠定了基础。

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