Investigation of the Interaction Between Chalcones with CT-DNA by Molecular Docking, ADMET and Fluorescence Spectroscopy

Abstract

The interaction of a chemically synthesized chalcone, 3-(4-methoxyphenyl)-1-(4-(pyrrolidin-1-yl) phenyl) prop-2-en-1-one has been studied by molecular docking and fluorescence spectroscopy. Chalcones are low molecular weight compounds, easy to prepare in a cost-effective manner, thus have potential to be developed as drug candidate. In the present work intercalation of chalcone derivatives with double helical mammalian DNA is studied using computational molecular docking approach against chalcone derivatives as ligand and DNA octamer d(GAAGCTTC)2 as a target. This octamer is an oft repeat sequence of CT-DNA and its complex with Actinomycin has been taken from Protein Data Bank. The study suggests that chalcone derivatives act as intercalating agent by participation of hydrogen bonds with guanine and cytosine. The findings of computational study are also validated by using fluorescence spectroscopy on CT-DNA-chalcone adduct.