title: Theoretical investigation, biological evaluation and VEGFR2 kinase studies of metal(II) complexes derived from hydrotris(methimazolyl)borate.
abstract: The reaction of soft tripodal scorpionate ligand, sodium hydrotris(methimazolyl)borate with M(ClO4)2·6H2O [MMn(II), Ni(II), Cu(II) or Zn(II)] in methanol leads to the cleavage of B-N bond followed by the formation of complexes of the type [M(MeimzH)4](ClO4)2·H2O (1-4), where MeimzH=methimazole. All the complexes were fully characterized by spectro-analytical techniques. The molecular structure of the zinc(II) complex (4) was determined by X-ray crystallography, which supports the observed deboronation reaction in the scorpionate ligand with tetrahedral geometry around zinc(II) ion. The electronic spectra of complexes suggested tetrahedral geometry for manganese(II) and nickel(II) complexes, and square-planar geometry for copper(II) complex. Frontier molecular orbital analysis (HOMO-LUMO) was carried out by B3LYP/6-31G(d) to understand the charge transfer occurring in the molecules. All the complexes exhibit significant antimicrobial activity against Gram (-ve) and Gram (+ve) bacterial as well as fungal strains, which are quite comparable to standard drugs streptomycin and clotrimazole. The copper(II) complex (3) showed excellent free radical scavenging activity against DPPH in all concentration with IC50 value of 30μg/mL, when compared to the other complexes. In the molecular docking studies, all the complexes showed hydrophobic, π-π and hydrogen bonding interactions with BSA. The cytotoxic activity of the complexes against human hepatocellular liver carcinoma (HepG2) cells was assessed by MTT assay, which showed exponential responses toward increasing concentration of complexes.
authors.affiliation: Post-Graduate and Research Department of Chemistry, The New College (Autonomous), Chennai 600 014, India.
authors.forename: S
authors.initials: S
authors.lastname: Jayakumar
authors.affiliation: Post-Graduate and Research Department of Chemistry, The New College (Autonomous), Chennai 600 014, India.
authors.forename: D
authors.initials: D
authors.lastname: Mahendiran
authors.affiliation: Department of Physics, Vel Tech University, Chennai 600 062, India.
authors.forename: T
authors.initials: T
authors.lastname: Srinivasan
authors.affiliation: Post-Graduate and Research Department of Botany, Pachaiyappa's College, Chennai 600 030, India.
authors.forename: G
authors.initials: G
authors.lastname: Mohanraj
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: D000890:Anti-Infective Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D001665:Binding Sites; D001881:Borates / Q000737:chemistry*; D002470:Cell Survival / Q000187:drug effects; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D018360:Crystallography, X-Ray; D016166:Free Radical Scavengers / Q000737:chemistry; D005658:Fungi / Q000187:drug effects; D006090:Gram-Negative Bacteria / Q000187:drug effects; D006094:Gram-Positive Bacteria / Q000187:drug effects; D056945:Hep G2 Cells; D006801:Humans; D006860:Hydrogen Bonding; D008670:Metals / Q000737:chemistry*; D008826:Microbial Sensitivity Tests; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D017434:Protein Structure, Tertiary; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D040301:Vascular Endothelial Growth Factor Receptor-2 / Q000037:antagonists & inhibitors / Q000378:metabolism*
chemical_list: D000890:Anti-Infective Agents; D001881:Borates; D056831:Coordination Complexes; D016166:Free Radical Scavengers; D008670:Metals; D040301:Vascular Endothelial Growth Factor Receptor-2
keywords: Antimicrobial activity; Antioxidant; Crystal structure; Cytotoxic activity; Deboronation; Scorpionate