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Combined spectroscopic and molecular docking approach to probing binding interactions between lovastatin and calf thymus DNA
Author(s) -
Chen C.B.,
Chen J.,
Wang J.,
Zhu Y.Y.,
Shi J.H.
Publication year - 2015
Publication title -
luminescence
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.428
H-Index - 45
eISSN - 1522-7243
pISSN - 1522-7235
DOI - 10.1002/bio.2851
Subject(s) - lovastatin , chemistry , circular dichroism , hydrogen bond , dna , binding constant , molecule , docking (animal) , polynucleotide , crystallography , binding site , stereochemistry , biochemistry , organic chemistry , medicine , nursing , cholesterol
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 ( K b ) was 5.60 × 10 3 M –1 at 298 K. In the binding process of lovastatin with ct‐DNA, the enthalpy change (Δ H 0 ) and entropy change (Δ S 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. Copyright © 2015 John Wiley & Sons, Ltd.