Article citationsMore>>
Jin, F., Jin, X.Y., Jin, Y.L., Sohn, D.W., Kim, S.A., Sohn, D.H., Kim, Y.C. and Kim, H.S. (2007) Structural Requirements of 2’,4’,6’-tris(methoxymethoxy) Chalcone Derivatives for Anti-Inflammatory Activity: The Importance of a 2’-Hydroxy Moiety. Archives of Pharmacal Research, 30, 1359-1367.
https://doi.org/10.1007/BF02977357
has been cited by the following article:
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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.
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