Bioactive Thiosemicarbazone Coordination Metal Complexes: Synthesis, Characterization, Theoretical analysis, Biological Activity, Molecular Docking and ADME analysis**

Abstract

AbstractMn(II) and Cu(II) complexes having the formula [M(L)2]X2 of ligand, i. e., 2‐acetyl‐5‐methylfuranthiosemicarbazone were synthesized. Various analytical and spectroscopic techniques described the structure of synthesized complexes. Molar conductance confirmed the electrolytic nature of the complexes. The theoretical study of the complexes explained the structural property and reactivity. The chemical reactivity, interaction and stability of the ligand and metal complexes were studied with the help of global reactivity descriptors. MEP analysis was used to investigate the charge transfer in the ligand. The biological potency was evaluated against two bacteria and two fungi. Complexes demonstrated superior inhibitory action to ligand. The inhibitory effect was also checked at the atomic scale using molecular docking, which confirmed the experimental results. Cu(II) complex was shown to have the most inhibitory effect in experimental and theoretical studies. To check the bioavailability and drug‐likeness, ADME analysis was also done.