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Computational Analysis of a Series of Chlorinated Chalcone Derivatives

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, chemical 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 reveals 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.