2. Academic Validation
  3. Cytotoxic activity of substituted chalcones in terms of molecular electronic properties

Cytotoxic activity of substituted chalcones in terms of molecular electronic properties

  • Bioorg Med Chem Lett. 2014 Sep 1;24(17):4260-5. doi: 10.1016/j.bmcl.2014.07.027.
Bogumiła Kupcewicz 1,  Andrzej A Jarzęcki 2,  Magdalena Małecka 3,  Urszula Krajewska 4,  Marek Rozalski 4
Affiliations

Affiliations

  • 1 Department of Inorganic and Analytical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Jurasza 2, 85-089 Bydgoszcz, Poland. Electronic address: kupcewicz@cm.umk.pl.
  • 2 Brooklyn College Chemistry Department, The Brooklyn College and the Graduate School of the City University of New York, Brooklyn, NY 11210, United States.
  • 3 Department of Structural Chemistry and Crystallography, University of Lodz, Pomorska 163/165, 90-236 Lodz, Poland.
  • 4 Department of Pharmaceutical Biochemistry, Medical University of Lodz, Muszynskiego1, 90-151 Lodz, Poland.
PMID: 25091929 DOI: 10.1016/j.bmcl.2014.07.027
Abstract

Global chemical reactivity descriptors and lipophilicity (logP) were evaluated via density functional theory in order to clarify the structure-cytotoxic activity relationships of substituted Chalcones. Stepwise multiple regression was employed to establish correlation between descriptors and cytotoxic activity against three Cancer cell lines (HL-60, NALM-6 and WM-115) for 11 compounds. Regression analysis revealed that electrophilicity index and chemical potential significantly contributed in explaining of Chalcones cytotoxic potential. Moreover, the established structure-activity relationships based on electronic structure properties allow indicating the substructures responsible for their cytotoxic activity. The study has also been supported by crystallographic data of 2-chloro-2'-hydroxychalcone.

Keywords

Chalcone; Cytotoxicity; Density functional theory; Electrophilicity; SAR.

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