title: Study on the interaction of triadimenol with calf thymus DNA by multispectroscopic methods and molecular modeling.
abstract: The binding mechanism of triadimenol (NOL) to calf thymus DNA (ctDNA) in physiological buffer (pH 7.4) was investigated by multispectroscopic methods including UV-vis absorption, fluorescence, circular dichroism (CD), Fourier transform infrared (FT-IR), and nuclear magnetic resonance ((1)H NMR) spectroscopy, coupled with viscosity measurements and atomic force microscopy (AFM) technique. The results suggested that NOL interacted with ctDNA by intercalation mode. CD and AFM assays showed that NOL can damage the base stacking of ctDNA and result in regional cleavage of the two DNA strands. FT-IR and (1)H NMR spectra coupled with molecular docking revealed that a specific binding mainly exists between NOL and G-C base pairs of the ctDNA where two hydrogen bonds form. Moreover, the association constants of NOL with DNA at three different temperatures were determined to be in the 10(3) L mol(-1) range. The calculated thermodynamic parameters suggested that the binding of NOL to ctDNA was driven mainly by hydrogen bond and van der Waals.
authors.affiliation: State Key Laboratory of Food Science and Technology, Nanchang University, No. 235 Nanjing East Road, Nanchang 330047, China.
authors.forename: Yepeng
authors.initials: Y
authors.lastname: Zhang
authors.forename: Guowen
authors.initials: G
authors.lastname: Zhang
authors.forename: Peng
authors.initials: P
authors.lastname: Fu
authors.forename: Yadi
authors.initials: Y
authors.lastname: Ma
authors.forename: Jia
authors.initials: J
authors.lastname: Zhou
mesh_terms: D000818:Animals; D001665:Binding Sites; D002417:Cattle; D002942:Circular Dichroism; D004247:DNA / Q000737:chemistry / Q000378:metabolism*; D006860:Hydrogen Bonding; D007454:Iodides / Q000737:chemistry; D007700:Kinetics; D009682:Magnetic Resonance Spectroscopy; D018625:Microscopy, Atomic Force; D062105:Molecular Docking Simulation / Q000379:methods*; D011522:Protons; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013696:Temperature; D014230:Triazoles / Q000737:chemistry / Q000378:metabolism*; D014783:Viscosity
chemical_list: D007454:Iodides; D011522:Protons; D014230:Triazoles; C032910:triadimefon; D004247:DNA; C427203:calf thymus DNA