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https://doi.org/10.1016/j.bmc.2006.01.003

has been cited by the following article:

• TITLE: Computational Analysis of a Series of Chlorinated Chalcone Derivatives

  AUTHORS: Bradley O. Ashburn

  KEYWORDS: Density Functional Theory, Computational Analysis, In-Silico, Chalcone

  JOURNAL NAME: Computational Chemistry, Vol.7 No.4, October 16, 2019

  ABSTRACT: 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.