Molecular modeling of the interaction between dietary flavones and DNMT1.

Abstract

<p>(A) 5-aza-2’deoxycytidine (in sticks) docked into the pocket of DNMT1 (shown as surface), (B) Apigenin, (C) Chrysin, and (D) Luteolin (Left panel). Schematic representation of different non-bonded interactions between ligands and amino acid residues of DNMT1 is shown in the right panel. The pink arrow represents a hydrogen bond and amino acids are colored according to their chemical characteristics. The Glide score for docking of 5-Aza-dC, Apigenin, Luteolin, and Chrysin was -7.16 Kcal/mol, -6.38 Kcal/mol, -5.85 Kcal/mol, and -7.34 Kcal/mol, respectively. Details are described in the Materials and Methods section.</p