New trinuclear metal complexes of Co(II), Ni(II), Cu(II) and Zn(II) with N-(1Hbenzimidazol-2-yl)-2-mercaptoacetamide (BMA) were synthesized from chloride salts of relative metals in butanol medium. Synthesized metal complexes were characterized by elemental analysis, conductance measurements, IR, UV-Vis, ESR, TGA & DTA and magnetic susceptibility measurements. IR spectral data suggest that the ligand behaves as monobasic tridentate (NOS) with donor sites of azomethine nitrogen (ring), oxygen

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... m of carbonyl group and thio group. Physicochemical data suggest tetrahedral geometry for Co(II), Ni(II) and Zn(II) complexes. Square planar intended for Cu(II) complex and all these complexes exhibits non-elecrolytic nature. The complexes were evaluated for their antimicrobial activity by in-vitro antimicrobial screening against bacteria Staphylococcus aureus, Bacillus subtilis, Escherichia coli and Klebsiella Pneumonia. The results indicate that antimicrobial activity increased during metallation. A detailed analysis is done theoretically using DFT method with B3LYP/6-311G/LanL2DZ functional for ligand and complexes. Docking studies of ligand and metal complexes carried out using OPLS 2005 force field in Schrodinger suite.