Probing the binding of Azilsartan to DNA by molecular docking, steady-state/time-resolved fluorescence, viscosity, infrared, and circular dichroism spectra

Donepezil (DNP) is one of approved drugs to treat Alzheimer's disease (AD). However, the potential effect of DNP on DNA is still unclear. Therefore, the interaction of DNP with calf thymus DNA (DNA) was studied in vitro using spectroscopic and molecular docking methods. Steady‐state and transient fluorescence experiments showed that there was a clear binding interaction between DNP and DNA, resulting from DNP fluorescence being quenched using DNA. DNP and DNA have one binding site between them, and the binding constant (Kb) was 0.78 × 104 L·mol−1 at 298 K. In this binding process, hydrophobic force was the main interaction force, because enthalpy change (ΔH) and entropy change (ΔS) of DNP–DNA were 67.92 kJ·mol−1 and 302.96 J·mol−1·K−1, respectively. DNP bound to DNA in a groove‐binding mode, which was verified using a competition displacement study and other typical spectroscopic methods. Fourier transform infrared (FTIR) spectrum results showed that DNP interacted with guanine (G) and cytosine (C) bases of DNA. The molecular docking results further supported the results of spectroscopic experiments, and suggested that both Pi‐Sigma force and Pi‐Alkyl force were the major hydrophobic force functioning between DNP and DNA.

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Exploring the binding mode of donepezil with calf thymus DNA using spectroscopic and molecular docking methods

Hui

Xie

Liao

et al. 2020

Luminescence

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Interaction between trelagliptin and pepsin through spectroscopy methods and molecular dynamics simulation

Suo

Meng³

et al. 2018

Spectroscopy Letters

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Dissection of binding of trypsin to its natural inhibitor Gensenoside-Rg1 using spectroscopic methods and molecular modeling

Lin

Wang

et al. 2018

Journal of Biomolecular Structure and Dynamics

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Probing the binding of Azilsartan to DNA by molecular docking, steady-state/time-resolved fluorescence, viscosity, infrared, and circular dichroism spectra

Cited by 3 publications

References 51 publications

Exploring the binding mode of donepezil with calf thymus DNA using spectroscopic and molecular docking methods

Exploring the binding mode of donepezil with calf thymus DNA using spectroscopic and molecular docking methods

Interaction between trelagliptin and pepsin through spectroscopy methods and molecular dynamics simulation

Dissection of binding of trypsin to its natural inhibitor Gensenoside-Rg1 using spectroscopic methods and molecular modeling

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