Synthesis, structural investigations, DFT, molecular docking and antifungal studies of transition metal complexes with benzothiazole based Schiff base ligands
, Mohapatra RK, Sarangi AK, Azam M, El-ajaily MM, Zahan MK, Patjoshi SB, Dash DC, . 2019
A novel series of complexes of the type, [ML2].nH2O, [where L ¼ 2-(a-methyl salicylidenee20 -imino) aminobenzo thiazole (HMAB), 2-(a-phenyl salicylidenee20 -imino) aminobenzo thiazole (HPAB), 2-(oVanillidenee20 -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 anti-fungal activity when tested against Aspergillus flavus and Aspergillus niger.
Herein, two metal–organic frameworks (MOFs), [Co4(μ3-OH)2(L)(BTB)2(H2O)3]·5.6H2O (1) and
[Cd3(L)2(BTB)2(μ2-H2O)]·7.4H2O (2), based on 1,3-di(1H-imidazol-4-yl)benzene (L) and 1,3,5-tri(4-…