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Synthesis, Structural, Biological Evaluation, Molecular Docking and DFT Studies of Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) Complexes bearing Heterocyclic Thiosemicarbazone ligand
Author(s) -
Konakanchi Ramaiah,
Haribabu Jebiti,
Prashanth Jyothi,
Nishtala Venkata Bharat,
Mallela Ramachary,
Manchala Saikumar,
Gandamalla Durgaiah,
Karvembu Ramasamy,
Reddy Byru Venkatram,
Yellu Narsimha Reddy,
Kotha Laxma Reddy
Publication year - 2018
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.4415
Subject(s) - chemistry , semicarbazone , hela , ligand (biochemistry) , denticity , docking (animal) , octahedral molecular geometry , octahedron , stereochemistry , imine , metal , crystallography , tetrahedral molecular geometry , coordination complex , crystal structure , in vitro , organic chemistry , medicine , biochemistry , receptor , nursing , catalysis
A new ligand, 2‐aminonicotinaldehyde N ‐methyl thiosemicarbazone (ANMTSC) and its metal complexes [Co(II) ( 1 ); Ni(II) ( 2 ); Cu(II) ( 3 ); Zn(II) ( 4 ); Cd(II) ( 5 ) or Hg(II) ( 6 )] were synthesized. The compounds were characterized by analytical methods and various spectroscopic (infrared, magnetic, thermal, 1 H, 13 C NMR, electronic and ESR) tools. The structure of ANMTSC ligand was confirmed by single crystal X‐ray diffraction study. The spectral data of metal complexes indicate that the ligand acts as mononegative, bidentate coordination through imine nitrogen (N) and thiocarbonyl sulphur (S − ) atoms. The proposed geometries for complexes were octahedral ( 1 – 2 ), distorted octahedral ( 3 ) and tetrahedral ( 4 – 6 ). Computational details of theoretical calculations (DFT) of complexes have been discussed. The compounds were subjected to antimicrobial, antioxidant, antidiabetic, anticancer, ROS, studies and EGFR targeting molecular docking analysis. Complex 5 has shown excellent antibacterial activity and the complexes 2 and 5 have shown good antifungal activity. The complexes 1 and 4 displayed good antioxidant property with IC 50 values of 11.17 ± 1.92 μM and 10.79 ± 1.85 μM, respectively compared to standard. In addition, in vitro anticancer activity of the compounds was investigated against HeLa, MCF‐7, A549, IMR‐32 and HEK 293 cell lines. Among all the compounds, complex 4 was more effective against HeLa (IC 50 = 10.28 ± 0.69 μM), MCF‐7 (IC 50 = 9.80 ± 0.83 μM), A549 (IC 50 = 11.08 ± 0.57 μM) and IMR‐32 (10.41 ± 0.60 μM) exhibited superior anticancer activity [IC 50 = 9.80 ± 0.83 ( 4 ) and 9.91 ± 0.37 μM ( 1 )] against MCF‐7 compared with other complexes.