Synthesis, characterization, antimicrobial and antiproliferative activities, molecular docking, and physicochemical properties of novel hydrazinecarbothioamide derivatives

Novel hydrazinecarbothioamide derivatives of (E)-2-(4-(1H-imidazol-1-yl)benzylidene)-N-phenylhydrazinecarbothioamide (IPC) and (E)-2-(4-(2-morpholinoethoxy)benzylidene)-N-phenylhydrazinecarbothioamide (MPC) were synthesized and characterized using various spectroscopic techniques (FT-IR, UV–Visible and NMR spectroscopy). DFT calculations were carried out using the B3LYP/6–311++G(d,p) basis set to study the stability and reactivity of the compounds through the HOMO and LUMO energy values and MEP calculations were also carried out with the same basis set. In addition, topology analyses (ELF, LOL, and RDG) were performed using Multiwfn software in order to comprehend the molecules' reactivity. The antimicrobial activity was examined using both Gram-positive and Gram-negative bacterial strains. In vitro anticancer activity has been examined on breast cancer (MCF-7), colorectal carcinoma cancer (HCT-116) and cervical cancer (HeLa) cell lines. In anticancer assays, IPC was more effective against HCT-116 cell line, while MPC showed greater activity against MCF-7 cell line. Docking simulations for MPC and IPC were carried out against cancer-related protein structures (7XH3, 5YVO, and 6IWD).