title: Correlation Between Molecular Modelling and Spectroscopic Techniques in Investigation With DNA Binding Interaction of Ruthenium(II) Complexes.
abstract: The DNA binding studies of rutheniumu(II) polypyridyl complexes {[Ru(phen)2Mipc]2+, [Ru(bpy)2Mipc]2+, [Ru(dmb)2Mipc]2+, [Ru(phen)2BrIPC]2+, [Ru(bpy)2BrIPC]2+, [Ru(dmb)2BrIPC]2+, [Ru(phen)2PIP-Cl]2+, [Ru(bpy)2PIP-Cl]2+, [Ru(dmb)2PIP-Cl]2+, [Ru(phen)2IPPBA]2+, [Ru(bpy)2IPPBA]2+, [Ru(dmb)2IPPBA]2+} with DNA investigated by electronic absorption titration, emission and molecular modelling studies to identify the binding interactions. All these complexes are showing good binding constant values ~104to 105. The intercalative ligands makes the binding of the ruthenium(II) complex with DNA as intercalation mode. The ancillary ligands 1,10-phenanthroline (phen), 4,4'-Dimethyl-2,2'-dipyridyl (dmb) and 2,2'-dipyridine (bpy) having been discovered found to be involved in bond formation with the phosphate backbone of nucleotide base pairs in ruthenium(II) complex-DNA docked complex. The molecular docking results are good agreement with experimental results. The molecular modelling technic should help to extend knowledge about the nature (or) mode of binding of these ruthenium(II) complexes with (calf thymus) CT-DNA.
authors.affiliation: Inorganic & Physical Chemistry Division, CSIR-Indian Institute of Chemical Technology, Uppal Road, Tarnaka, Hyderabad, 500007, Telangana State, India.
authors.forename: B
authors.initials: B
authors.lastname: Thulasiram
authors.affiliation: Department of Chemistry, RGUKT, Basar, Telangana State, India.
authors.forename: C Shobha
authors.initials: CS
authors.lastname: Devi
authors.affiliation: Department of Chemistry, Osmania University, Tarnaka, Hyderabad, Telangana State, India.
authors.forename: Yata Praveen
authors.initials: YP
authors.lastname: Kumar
authors.affiliation: Department of Chemical Engineering, Eritrea Institute of Technology, Asmara, Eritrea.
authors.forename: Rajeshwar Rao
authors.initials: RR
authors.lastname: Aerva
authors.affiliation: Department of Chemistry, Osmania University, Tarnaka, Hyderabad, Telangana State, India.
authors.forename: S
authors.initials: S
authors.lastname: Satyanarayana
authors.affiliation: Inorganic & Physical Chemistry Division, CSIR-Indian Institute of Chemical Technology, Uppal Road, Tarnaka, Hyderabad, 500007, Telangana State, India. babupenumaka@gmail.com.
authors.forename: Penumaka
authors.initials: P
authors.lastname: Nagababu
mesh_terms: D001665:Binding Sites; D004247:DNA / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry / Q000378:metabolism*; D012428:Ruthenium / Q000737:chemistry / Q000378:metabolism*; D056928:X-Ray Absorption Spectroscopy / Q000379:methods*
chemical_list: D009942:Organometallic Compounds; D012428:Ruthenium; D004247:DNA
keywords: DNA-binding; Electronic absorption; Emission studies; Molecular modelling