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 |
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Authors: | Ramaiah Konakanchi Jebiti Haribabu Jyothi Prashanth Venkata Bharat Nishtala Ramachary Mallela Saikumar Manchala Durgaiah Gandamalla Ramasamy Karvembu Byru Venkatram Reddy Narsimha Reddy Yellu Laxma Reddy Kotha |
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Institution: | 1. Department of Chemistry, National Institute of Technology, Warangal, India;2. Department of Chemistry, National Institute of Technology, Tiruchirappalli, India;3. Department of Physics, Kakatiya University, Warangal, India;4. Department of Pharmacology & Toxicology, Pharmaceutical Science, Kakatiya University, Warangal, India |
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Abstract: | 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, 1H, 13C 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 IC50 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 (IC50 = 10.28 ± 0.69 μM), MCF‐7 (IC50 = 9.80 ± 0.83 μM), A549 (IC50 = 11.08 ± 0.57 μM) and IMR‐32 (10.41 ± 0.60 μM) exhibited superior anticancer activity IC50 = 9.80 ± 0.83 ( 4 ) and 9.91 ± 0.37 μM ( 1 )] against MCF‐7 compared with other complexes. |
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Keywords: | biological studies DFT calculations metal complexes single crystal X‐ray structure thiosemicarbazone |
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