title: Synthesis, molecular structure, theoretical calculation, DNA/protein interaction and cytotoxic activity of manganese(III) complex with 8-hydroxyquinoline.
abstract: Manganese(III) complex (1) [Mn(8-hq)3] (where 8-hq=8-hydroxyquinoline) has been synthesized and characterized by elemental, spectral (UV-vis, FT-IR) and thermal analysis. The structure of complex (1) has been determined by single crystal X-ray diffraction studies and the configuration around manganese(III) ion was elongated octahedral coordination geometry. Density functional theory calculations were performed for ligand and its complex. Binding studies of ligand and complex 1 with calf thymus DNA (CT-DNA) was investigated by absorption, fluorescence, circular dichroic (CD) spectroscopy and viscosity measurements. Absorption spectral studies revealed that ligand and complex 1 binds to DNA groove and its intrinsic binding strength has been found to be 2.57×10(4) and 2.91×10(4)M(-1). A molecular docking study confirm that the complex 1 is a minor groove binder and was stabilized through hydrogen bonding interactions. Complex 1 exhibits a good binding propensity to bovine serum albumin (BSA) protein. The in vitro cytotoxicity study of complex 1 on breast cancer cell line (MCF-7) indicate that it has the potential to act as effective anticancer drug, with IC50 values of 3.25μM. The ligand and its complex have been screened for antimicrobial activities and the complex showed better antimicrobial activity than the free ligand.
authors.affiliation: Department of Industrial Chemistry, Alagappa University, Karaikudi 630 003, India.
authors.forename: V
authors.initials: V
authors.lastname: Thamilarasan
authors.affiliation: Department of Chemistry, Directorate of Distance Education, Alagappa University, Karaikudi 630 003, India. Electronic address: nsvelan1975@yahoo.com.
authors.forename: N
authors.initials: N
authors.lastname: Sengottuvelan
authors.affiliation: Department of Bioinformatics, Alagappa University, Karaikudi 630 003, India.
authors.forename: A
authors.initials: A
authors.lastname: Sudha
authors.affiliation: Department of Bioinformatics, Alagappa University, Karaikudi 630 003, India.
authors.forename: P
authors.initials: P
authors.lastname: Srinivasan
authors.affiliation: Department of Inorganic Chemistry, Madurai Kamaraj University, Madurai, India.
authors.forename: A
authors.initials: A
authors.lastname: Siva
mesh_terms: D000818:Animals; D000890:Anti-Infective Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000633:toxicity; D017209:Apoptosis / Q000187:drug effects; D001665:Binding Sites; D001667:Binding, Competitive; D002417:Cattle; D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry / Q000633:toxicity; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry* / Q000378:metabolism; D005658:Fungi / Q000187:drug effects; D006090:Gram-Negative Bacteria / Q000187:drug effects; D006094:Gram-Positive Bacteria / Q000187:drug effects; D006801:Humans; D061986:MCF-7 Cells; D008345:Manganese / Q000737:chemistry*; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D009690:Nucleic Acid Conformation; D015125:Oxyquinoline / Q000737:chemistry*; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D011789:Quantum Theory; D012710:Serum Albumin, Bovine / Q000737:chemistry* / Q000378:metabolism; D055672:Static Electricity
chemical_list: D000890:Anti-Infective Agents; D000970:Antineoplastic Agents; D056831:Coordination Complexes; D012710:Serum Albumin, Bovine; D008345:Manganese; D015125:Oxyquinoline; D004247:DNA; C427203:calf thymus DNA