title: Investigation on the interaction of letrozole with herring sperm DNA through spectroscopic and modeling methods.
abstract: The interaction of letrozole, an efficient and safe aromatase inhibitor, with herring sperm DNA (hsDNA) was investigated in vitro through spectroscopy analysis and molecular modeling to elucidate the binding mechanism of anticancer drugs and DNA. The binding constant and the number of binding sites were 2.13 × 10(4)  M(-1) and 1.09, respectively, at 298 K. Thermodynamic parameters (ΔG, ΔH and ΔS) exhibited negative values, which indicated that binding was spontaneous and Van der Waals forces and hydrogen bond were the main interaction forces. Fourier transform infrared spectroscopy and other spectroscopy analysis methods illustrated that letrozole could intercalate into the phosphate backbone of hsDNA and interact with the nitrogenous bases. Consistent with the experimental findings, molecular modeling results demonstrated that the interaction was dominated by intercalation and hydrogen bonding. Copyright © 2015 John Wiley & Sons, Ltd.
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, People's Republic of China.
authors.forename: Yan-Mei
authors.initials: YM
authors.lastname: Huang
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, People's Republic of China.
authors.forename: Shou-Jun
authors.initials: SJ
authors.lastname: Zheng
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, People's Republic of China.
authors.forename: Jin
authors.initials: J
authors.lastname: Yan
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, People's Republic of China.
authors.forename: Hong-Qin
authors.initials: HQ
authors.lastname: Yang
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, People's Republic of China.
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, People's Republic of China.
authors.forename: Qing
authors.initials: Q
authors.lastname: Wang
authors.affiliation: College of Chemical Engineering, Sichuan University, Chengdu, People's Republic of China.
authors.forename: Hui
authors.initials: H
authors.lastname: Li
mesh_terms: D000818:Animals; D001665:Binding Sites; D002942:Circular Dichroism; D004247:DNA / Q000737:chemistry*; D005399:Fishes; D000077289:Letrozole; D008297:Male; D008958:Models, Molecular; D009570:Nitriles / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013094:Spermatozoa / Q000737:chemistry*; D013816:Thermodynamics; D014230:Triazoles / Q000737:chemistry*; D014783:Viscosity
chemical_list: D009570:Nitriles; D014230:Triazoles; D000077289:Letrozole; D004247:DNA
keywords: hsDNA; intercalation; letrozole; molecular docking; spectroscopy