title: A study of the interaction of Cr(III) complexes and their selective binding with B-DNA: a molecular modeling approach.
abstract: Molecular modeling and energy minimisation calculations have been used to investigate the interaction of chromium(III) complexes in different ligand environments with various sequences of B-DNA. The complexes are [Cr(salen)(H(2)O)(2)](+); salen denotes 1, 2 bis-salicylideneaminoethane, [Cr(salprn)(H(2)O)(2)](+); salprn denotes 1, 3 bis- salicylideneaminopropane, [Cr(phen)(3)](3+); phen denotes 1, 10 phenanthroline and [Cr(en)(3)](3+); en denotes ethylenediamine. All the chromium(III) complexes are interacted with the minor groove and major groove of d(AT)(12), d(CGCGAATTCGCG)(2) and d(GC)(12) sequences of DNA. The binding energy and hydrogen bond parameters of DNA-Cr complex adduct in both the groove have been determined using molecular mechanics approach. The binding energy and formation of hydrogen bonds between chromium(III) complex and DNA has shown that all complexes of chromium(III) prefer minor groove interaction as the favourable binding mode.
authors.affiliation: Chemical laboratory, Central Leather Research Institute, Adyar, Chennai, 600 020, India.
authors.forename: R
authors.initials: R
authors.lastname: Vijayalakshmi
authors.forename: V
authors.initials: V
authors.lastname: Subramanian
authors.forename: Balachandran Unni
authors.initials: BU
authors.lastname: Nair
mesh_terms: D001665:Binding Sites; D002857:Chromium / Q000378:metabolism*; D003198:Computer Simulation; D004247:DNA / Q000378:metabolism*; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D010100:Oxygen / Q000378:metabolism
chemical_list: D008024:Ligands; D002857:Chromium; D004247:DNA; D010100:Oxygen