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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Varying structural motifs in the salen based metal complexes of Co(II), Ni (II) and Cu(II): synthesis, crystal structures, molecular dynamics and biological activities
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Varying structural motifs in the salen based metal complexes of Co(II), Ni (II) and Cu(II): synthesis, crystal structures, molecular dynamics and biological activities

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Herein, we report the structural and biological activities of a deprotonated Schiff base ligand (H2L) {H2L = 1,1"-(1E,1'E)-(2,4,6-trimethyl-1,3-phenylene)bis(azan-1-yl-1-ylidene)bis(methan-1-yl-1-ylidene)dinaphtha- len-2-ol) towards Co(II), Ni(II) and Cu(II) complexes obtained under different conditions. Four new metal complexes have been synthesized: isostructural dimers Co(L)(2) (1)/ECu(L)(2) (3), a monomer (Cl3NiH2L).(Et3NH) (2) and a tetramer Cu(L)(4) (4). The bioactivity of 1-3 has been investigated through molecular docking with DNA and various proteins, known to be involved in the proliferation of viral diseases or progression of cancer. Complex 1 shows the best results, through a strong binding affinity with NS2B/NS3 protease (dengue virus) in terms of binding energy (-11.21 kcal mol(-)1) and inhibition constant (6.02 nM). The experimental evidence for the effective binding of 1-4 with the Bovine Serum Albumin (BSA) protein and calf thymus DNA (CT-DNA) is in agreement with our molecular docking results. In addition, the cytotoxicity and antibacterial activity of 1-4 were examined and found to be compatible with biological systems, with 4 showing the highest antibacterial activity. All four complexes were analyzed by elemental analysis and UV/vis analysis, and their molecular structures were authenticated by single crystal X-ray studies.

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