Synthesis, spectral characterization of schiff base complexes based on pyrimidine moiety with molecular docking with biomolecules

Abstract

Objective: Aim of this study is to synthesize new bidentate complexes of type MX2. nH2O with 4 amino antipyrine and ethyl 4-methyl-2-oxo-6-phenylhexahydropyrimidine-5-carboxylate (DHPM) and to characterize their properties, namely elemental analysis, conductivity measurements, and spectral characteristics and to establish the binding between the Schiff base ligands and complexes with human epidermis cancer cells (Hep-2) through molecular docking. Method: A new bidentate complexes were synthesized by condensation reaction of MX2O (M = Cu (II), Zn (II), Co (II)) with 4-aminoantipyrine (A) and DHPM in methanol under atmospheric pressure.2·nH Results: All the compounds have been characterized by elemental analysis, conductance measurements, magnetic moments, and spectroscopy techniques such as ultraviolet–visible, infrared (IR),1H and13C nuclear magnetic resonance, and electron spin resonance (ESR). The IR showed that nature of functional group present in the ligand (Lp) acts as neutral bidentate through the azomethane nitrogen atom and carbonyl oxygen moiety and its complexes formation. The ESR spectral data of copper complex provided information about their structure on the basis of Hamiltonian parameters and degree of covalency. The antimicrobial (Escherichia coli, Salmonella typhi, Bacillus subtilis, and aureus) and antifungal (Candida and Aspergillus niger) activities of the complexes were tested against various microorganism by disc diffusion method. Conclusion: The antimicrobial activity indicates that the metal complexes are more active than the ligand. Molecular docking was used to predict the binding between the Schiff base ligands and complexes with human epidermis cancer cells (Hep-2).