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  • Chem Sci Trans., 2019, 8(2),  pp 295-307  

    DOI:10.7598/cst2019.1571

    Research Article

    Experimental and Theoretical Investigation of 3D-Metal Complexes Derived from N-(1H-Benzimidazol-2-yl)-2-mercaptoacetamide Derivative

  • NEELAMMA.M1*, G.H. ANURADHA2, S. SREEKANTH1 and B. MANOGNA3
  • 1Department of Chemistry, University College of Science, Osmania University, Hyderabad-500004, Telangana, India
    2Department of Chemistry, Sardarpatel College, Padmarao Nagar, Secunderabad-500025, Telangana, India
    3Anurag Group of Institutions, Venkatapur, Ghatkesar, Medchal (Dist), Hyderabad- 500088, Telangana, India
  • Abstract

    New trinuclear metal complexes of Co(II), Ni(II), Cu(II) and Zn(II) with N-(1H-benzimidazol-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 atom of carbonyl group and thio group. Physico-chemical 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.

    Keywords

    Metal complexes, DFT method, antibacterial, docking studies

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