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Correlation Between Molecular Modelling and Spectroscopic Techniques in Investigation With DNA Binding Interaction of Ruthenium(II) Complexes

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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 ~104 to 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.

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Authors and Affiliations

  1. Inorganic & Physical Chemistry Division, CSIR-Indian Institute of Chemical Technology, Uppal Road, Tarnaka, Hyderabad, 500007, Telangana State, India

    B. Thulasiram & Penumaka Nagababu

  2. Department of Chemistry, RGUKT, Basar, Telangana State, India

    C. Shobha devi

  3. Department of Chemistry, Osmania University, Tarnaka, Hyderabad, Telangana State, India

    Yata Praveen Kumar & S. Satyanarayana

  4. Department of Chemical Engineering, Eritrea Institute of Technology, Asmara, Eritrea

    Rajeshwar Rao Aerva

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  1. B. Thulasiram
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  2. C. Shobha devi
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  3. Yata Praveen Kumar
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  5. S. Satyanarayana
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  6. Penumaka Nagababu
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Correspondence to Penumaka Nagababu.

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Thulasiram, B., devi, C.S., Kumar, Y.P. et al. Correlation Between Molecular Modelling and Spectroscopic Techniques in Investigation With DNA Binding Interaction of Ruthenium(II) Complexes. J Fluoresc 27, 587–594 (2017). https://doi.org/10.1007/s10895-016-1986-x

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  • DOI: https://doi.org/10.1007/s10895-016-1986-x

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