Synthesis, computational drug likeness, DFT studies and in vitro biological activity evaluation of some heteronuclear complexes of functionalized (E)‐2‐(butan‐2‐ylidene) hydrazinecarbothioamide ligand

Abstract

The dinuclear complexes of Schiff bases possess interesting structures and activity spectrum. Five mixed metal complexes of 2‐butanone thiosemicarbazone were prepared and characterized by different spectroscopic techniques. Molecular docking studies were done with the selected proteins. Computational drug likeness prediction was done using automated softwares. Toxicity assessment and Principal Component Analysis (PCA) was done by OSIRIS 4.6.1 and used to assess the toxicity whereas bioactivity scores and physicochemical properties were predicted by Molinspiration 2016.03. Principal Component Analysis (PCA) was performed using Osiris Property Explorer 4.5.1. Molecular docking studies were performed with three proteins. The anticancer activity was tested against MCF‐7, A549 and HepG‐2 cell lines whereas antibacterial activity was tested against two bacterial strains. The melting points of the complexes were >350oC, indicating high thermal stability. Cu‐Zn‐containing complex showed the least binding energy against the three proteins. The bioactivity scores of the complexes were between ‐0.50 and 0.0. Against A549 Cu‐Zn, Co‐Zn and Fe‐Zn containing complexes showed potential activity. Against MCF‐7, Fe‐Cu containing complex had IC50 of 53.5 whereas Co‐Zn containing complex was active against HepG2. Three complexes were active against S. aureus in the tested range. The dinuclear complexes showed potential biological activity as compared to the mononuclear complexes.