title: Synthesis, characterization, biological evaluation and docking studies of macrocyclic binuclear manganese(II) complexes containing 3,5-dinitrobenzoyl pendant arms.
abstract: A series of bis(phenoxo) bridged binuclear manganese(II) complexes of the type [Mn2L(1-3)](ClO4)2 (1-3) containing 3,5-dinitrobenzoyl pendant-arms have been synthesized by cyclocondensation of 2,6-diformyl-4-R-phenols (where R=CH3, C(CH3)3 or Br) with 2,2'-3,5-dinitrobenzoyliminodi(ethylamine) trihydrochloride in the presence of manganese(II) perchlorate. The IR spectra of complexes indicate the presence of uncoordinated perchlorate anions. The UV-Vis spectra of complexes suggest the distorted octahedral geometry around manganese(II) nuclei. The EPR spectra of Mn(II) complexes show a broad signal with g value 2.03-2.04, which is characteristic for octahedral high spin Mn(2+) complex. The observed room temperature magnetic moment values of the Mn(II) complexes (5.60-5.62B.M.) are less than the normal value (5.92B.M.), indicating weak antiferromagnetic coupling interaction between the two metal ions. Electrochemical studies of the complexes show two distinct quasi-reversible one electron transfer processes in the cathodic (E(1)pc=-0.73 to -0.76V, E(2)pc=-1.30 to -1.36V), and anodic (E(1)pa=1.02-1.11V, E(2)pa=1.32-1.79V) potential regions. Antibacterial efficacy of complexes have been screened against four Gram (-ve) and two Gram (+ve) bacterial strains. The DNA interaction studies suggest that these complexes bind with CT-DNA by intercalation, giving the binding affinity in the order 1>2>3. All the complexes display significant cleavage activity against circular plasmid pBR322 DNA. Docking simulation was performed to insert complexes into the crystal structure of EGFR tyrosine kinase and B-DNA at active site to determine the probable binding mode.
authors.affiliation: Post-Graduate and Research Department of Chemistry, The New College (Autonomous), Chennai 600 014, India.
authors.forename: P
authors.initials: P
authors.lastname: Arthi
authors.affiliation: Department of Bioinformatics, School of Bioengineering, SRM University, Kattankulathur 603 203, India.
authors.forename: S
authors.initials: S
authors.lastname: Shobana
authors.affiliation: Department of Bioinformatics, Alagappa University, Karaikudi 630 003, India.
authors.forename: P
authors.initials: P
authors.lastname: Srinivasan
authors.affiliation: Department of Chemistry, Faculty of Science, University of Pitesti, Pitesti 110 040, Romania.
authors.forename: L
authors.initials: L
authors.lastname: Mitu
authors.affiliation: Post-Graduate and Research Department of Chemistry, The New College (Autonomous), Chennai 600 014, India. Electronic address: akrahmanjkr@gmail.com.
authors.forename: A
authors.initials: A
authors.lastname: Kalilur Rahiman
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D053837:DNA Cleavage / Q000187:drug effects; D004136:Dinitrobenzenes / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D066246:ErbB Receptors / Q000037:antagonists & inhibitors; D006090:Gram-Negative Bacteria / Q000187:drug effects; D006094:Gram-Positive Bacteria / Q000187:drug effects; D007364:Intercalating Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D008345:Manganese / Q000737:chemistry*; D062105:Molecular Docking Simulation
chemical_list: D000900:Anti-Bacterial Agents; D056831:Coordination Complexes; D004136:Dinitrobenzenes; D007364:Intercalating Agents; D008345:Manganese; D066246:ErbB Receptors
keywords: Antibacterial activity; DNA binding; DNA cleavage; Molecular docking; Pendant-armed Mn(II) complexes