title: Experimental and computational approach to the rational monitoring of hydrogen-bonding interaction of 2-Imidazolidinethione with DNA and guanine.
abstract: The hydrogen-bonding interaction of 2-Imidazolidinethione with DNA and guanine has been investigated using UV/vis, circular dichroism, differential pulse voltammetry and ab initio chemical mechanic quantum procedures. The bonding constant of 2-Imidazolidinethione with DNA was measured by UV/vis spectroscopy and is estimated to be 1.4x10(3). In order to prove of hydrogen-bonding formation, the bonding constants of 2-Imidazolidinethione with guanine in Tris-HCl buffer and binary mixture of buffer-acetonitrile were measured. In addition, density functional theory calculations, using ab initio methodology at the 6-31+G(d,p) level and simulating the effect of solvents on interaction by mean of the Cosmo Polarizable Continuum Model (CPCM), were performed on the single and complex of 2-Imidazolidinethione and guanine molecules. However, we concluded that 2-Imidazolidinethione interacted with N(3) of guanine in minor groove of DNA.
authors.affiliation: Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah 67145-1673, Iran. fahmadi@kums.ac.ir
authors.forename: F
authors.initials: F
authors.lastname: Ahmadi
authors.forename: A A
authors.initials: AA
authors.lastname: Alizadeh
authors.forename: F
authors.initials: F
authors.lastname: Bakhshandeh-Saraskanrood
authors.forename: B
authors.initials: B
authors.lastname: Jafari
authors.forename: M
authors.initials: M
authors.lastname: Khodadadian
mesh_terms: D000465:Algorithms; D000818:Animals; D002417:Cattle; D002942:Circular Dichroism; D019295:Computational Biology; D004247:DNA / Q000737:chemistry*; D005031:Ethylenethiourea / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry*; D006358:Hot Temperature; D006860:Hydrogen Bonding; D008958:Models, Molecular; D009691:Nucleic Acid Denaturation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet
chemical_list: D005031:Ethylenethiourea; D006147:Guanine; D004247:DNA