Molecular docking and computational studies investigation on a bioactive anti-cancer drug: Thiazole derivatives

Abstract

In the present work, the 1-Benzyl-3-[2-(3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidene]-2,3-dihydro-1H-indol-2-one (BCPOT) anticancer candidates to treatment of breast cancer based on B3LYP level 6-31G(d,p) and LanL2DZ basis sets calculations and molecular docking. BCPOT have been proposed as potential stabilization energies, and topological properties have been evaluated as a function of acceptors and donor groups present in their structures. Detailed interpretation of the vibrational spectral assignments has been carried out using the Potential energy distribution (PED) analysis. The evaluation of the Fukui functions has also been carried out to describe the activity of the sites in the title compound. The non-covalent interaction (NCI) of the molecule has been explained by a reduced density gradient. Molecular electrostatic potential explains the nucleophilic and electrophilic reaction of the molecule. Molecular orbital interaction has been explained by Frontier molecular orbitals. For a better prediction of the anticancer properties of the proposed compound, molecular docking calculations are performed by using four structures of breast cancer activity. Docking results have been discussed based on binding affinities and the interaction types among ligands and different amino acid residues, indicating the powerful ability of ligands in front of the novel cancer disease.