Synthesis, structural investigations, DFT, molecular docking and antifungal studies of transition metal complexes with benzothiazole based Schiff base ligands.

Abstract A novel series of complexes of the type, [ML 2 ].nH 2 O, [where L = 2-(α-methyl salicylidene–2′-imino) aminobenzo thiazole (HMAB), 2-(α-phenyl salicylidene–2′-imino) aminobenzo thiazole (HPAB), 2-(o-Vanillidene–2′-imino) amino benzothiazole (HVAB)] have been reported. These Schiff bases and their transition metal complexes were fully characterized by several physico-chemical and spectral techniques, which revealed the tridentate chelation of ligand. The DFT calculations of these reported compounds were made to obtain bonding inside the structure by GAUSSIAN 03 programme platforms. The QSAR study was performed by HyperChem Professional 8.0.3 software to explain the biological effeteness of the ligands. A docking analysis using the AutoDock Vina software was carried out to understand the binding pattern of the investigated compounds towards target proteins CYP121 and CYP51 from Mycobacterium tuberculosis. Furthermore, all the compounds have been reported to exhibit significant antifungal activity when tested against Aspergillus flavus and Aspergillus niger. Graphical abstract Image Highlights • Schiff base ligands are prepared from 2-hydrazinobenzothiazole. • The metal complexes are synthesized and characterised by spectroscopic, thermal and X.R.D. powder pattern. • Molecular modelling of the ligands and their Cu & Zn complexes are made to understand the mode of bonding. • Molecular docking, QSAR and antifungal study were ascertained to verify the bio-potency of the compounds. [ABSTRACT FROM AUTHOR]