title: Combined spectroscopic and molecular docking approach to probing binding interactions between lovastatin and calf thymus DNA.
abstract: The binding interaction of lovastatin with calf thymus DNA (ct-DNA) was studied using UV/Vis absorption spectroscopy, fluorescence emission spectroscopy, circular dichroism (CD), viscosity measurement and molecular docking methods. The experimental results showed that there was an obvious binding interaction of lovastatin with ct-DNA and the binding constant (Kb ) was 5.60 × 10(3) M(-1) at 298 K. In the binding process of lovastatin with ct-DNA, the enthalpy change (ΔH(0)) and entropy change (ΔS(0)) were -24.9 kJ/mol and -12.0 J/mol/K, respectively, indicating that the main binding interaction forces were van der Waal's force and hydrogen bonding. The molecular docking results suggested that lovastatin preferred to bind on the minor groove of different B-DNA fragments and the conformation change of lovastatin in the lovastatin-DNA complex was obviously observed, implying that the flexibility of lovastatin molecule plays an important role in the formation of the stable lovastatin-ct-DNA complex.
authors: College of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou, 310032, China.
authors: C-B
authors: CB
authors: Chen
authors: College of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou, 310032, China.
authors: J
authors: http://orcid.org/0000-0001-6357-4093
authors: J
authors: Chen
authors: College of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou, 310032, China.
authors: J
authors: J
authors: Wang
authors: College of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou, 310032, China.
authors: Y-Y
authors: YY
authors: Zhu
authors: College of Pharmaceutical Science, Zhejiang University of Technology, Hangzhou, 310032, China.|State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology, Zhejiang University of Technology, Hangzhou, 310032, China.
authors: J-H
authors: JH
authors: Shi
mesh_terms: D000818:Animals; D002417:Cattle; D002942:Circular Dichroism; D004247:DNA / Q000737:chemistry*; D008148:Lovastatin / Q000737:chemistry*; D062105:Molecular Docking Simulation; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D014783:Viscosity
chemical_list: D004247:DNA; C427203:calf thymus DNA; D008148:Lovastatin
keywords: calf thymus-DNA; lovastatin; molecular docking; spectroscopy