title: 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.
abstract: 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)dinaphthalen-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)/[Cu(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.
authors.affiliation: Discipline of Chemistry, Indian Institute of Technology Indore, Simrol, Indore 453552, India. xray@iiti.ac.in.
authors.forename: Anoop Kumar
authors.initials: AK
authors.lastname: Saini
authors.affiliation: Centre for Biosciences and Bio-Medical Engineering, Indian Institute of Technology Indore, Simrol, Indore 453552, India.
authors.forename: Pratibha
authors.initials: P
authors.lastname: Kumari
authors.affiliation: Centre for Biosciences and Bio-Medical Engineering, Indian Institute of Technology Indore, Simrol, Indore 453552, India.
authors.forename: Vinay
authors.initials: V
authors.lastname: Sharma
authors.affiliation: Discipline of Chemistry, Indian Institute of Technology Indore, Simrol, Indore 453552, India. xray@iiti.ac.in.
authors.forename: Pradeep
authors.initials: P
authors.lastname: Mathur
authors.affiliation: Discipline of Chemistry, Indian Institute of Technology Indore, Simrol, Indore 453552, India. xray@iiti.ac.in and Centre for Biosciences and Bio-Medical Engineering, Indian Institute of Technology Indore, Simrol, Indore 453552, India and Metallurgical Engineering and Material Science, Indian Institute of Technology Indore, Simrol, Indore 453552, India.
authors.forename: Shaikh M
authors.initials: SM
authors.lastname: Mobin
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D000970:Antineoplastic Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D002470:Cell Survival / Q000187:drug effects; D003035:Cobalt / Q000737:chemistry*; D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry; D015195:Drug Design; D004926:Escherichia coli / Q000187:drug effects; D006367:HeLa Cells; D006801:Humans; D061986:MCF-7 Cells; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009532:Nickel / Q000737:chemistry*; D011485:Protein Binding; D012710:Serum Albumin, Bovine / Q000737:chemistry
chemical_list: D000900:Anti-Bacterial Agents; D000970:Antineoplastic Agents; D056831:Coordination Complexes; D012710:Serum Albumin, Bovine; D003035:Cobalt; D003300:Copper; D009532:Nickel; D004247:DNA; C427203:calf thymus DNA