In vitro binding interaction of atorvastatin with calf thymus DNA: multispectroscopic, gel electrophoresis and molecular docking studies

The interaction of atorvastatin with calf thymus DNA (CT-DNA) was investigated in vitro under simulated physiological conditions by using absorption and emission spectroscopy, viscosity measurements, gel electrophoresis and molecular docking studies. Analysis of UV-vis absorbance spectra indicates the formation of complex between atorvastatin and CT-DNA, and obtained binding constant (K-b = 8.2 x 10(4) L.mol(-1)) is comparable to groove binder drugs. Slight increase of viscosity of CT-DNA demonstrated the groove binding mode. Hoechst 33,258 and methylene blue (MB) displacement studies further confirmed such mode of atorvastatin interaction. Thermodynamic parameters Delta G, Delta H, and Delta S measurements were taken at different temperatures indicated that hydrophobic forces played main role in the binding process. Molecular docking provided detailed computational interaction of atorvastatin with CT-DNA which proved that atorvastatin binds to the groove of CT-DNA. Cleavage experiments showed that atorvastatin does not induce any cleavage under the experimental setup. Finally, all results indicated that atorvastatin interacts with CT-DNA via groove binding mode. (C) 2018 Elsevier B.V. All rights reserved.