Computational studies of (E)-chalcone and (E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one and their metal complexes

Abstract

Chalcones of various aldehydes and ketones occupy a special place among organic ligands due to the various donor atoms present in them and their ability to change their denticity depending on the starting reagents and reaction conditions. Chalcones can also be easily modified by varying the parent aldehyde or ketone used for synthesis, particularly with compounds having salitional potential coordinating sites. This chapter reports the computational studies of selected chalennes. The physionchemical parameters of the synthesized ligand and complexes were calculated using Molinspiration and SWissADME, Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties were calculated using admetSAR. Physiochemical characteristics of synthesize ligands and their metal complexes were determined using Mol inspiration and Swiss ADME software. Properties like molecular weight topological polar surface area (TPSA), number of hydrogen bond donors and acceptors etc. were calculated to know the probable potential of the molecule. Some of them were having good bioavailability score and exhibited not more than two Lipinski's violations. In future these chalcones and their complexes can be used for biological activity evaluation.