PMID- 32614132
OWN - NLM
STAT- MEDLINE
DCOM- 20210728
LR  - 20210728
IS  - 1522-7243 (Electronic)
IS  - 1522-7235 (Linking)
VI  - 36
IP  - 1
DP  - 2021 Feb
TI  - Exploring the binding mode of donepezil with calf thymus DNA using spectroscopic 
      and molecular docking methods.
PG  - 35-44
LID - 10.1002/bio.3911 [doi]
AB  - 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 (K(b) ) 
      was 0.78 x 10(4) L.mol(-1) at 298 K. In this binding process, hydrophobic force 
      was the main interaction force, because enthalpy change (DeltaH) and entropy change 
      (DeltaS) 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.
CI  - (c) 2020 John Wiley & Sons, Ltd.
FAU - Guo, Hui
AU  - Guo H
AD  - College of Chemistry, Nanchang University, Nanchang, Jiangxi, China.
FAU - Xie, Jiawen
AU  - Xie J
AD  - College of Chemistry, Nanchang University, Nanchang, Jiangxi, China.
FAU - Liao, Tancong
AU  - Liao T
AD  - School of Life Sciences, Nanchang University, Nanchang, Jiangxi, China.
FAU - Tuo, Xun
AU  - Tuo X
AUID- ORCID: 0000-0001-5766-763X
AD  - College of Chemistry, Nanchang University, Nanchang, Jiangxi, China.
LA  - eng
GR  - 20181BAB204003/Natural Science Foundation of Jiangxi Province/
GR  - NSFC-31860153/National Natural Science Foundation of China/
PT  - Journal Article
DEP - 20200718
PL  - England
TA  - Luminescence
JT  - Luminescence : the journal of biological and chemical luminescence
JID - 100889025
RN  - 8SSC91326P (Donepezil)
RN  - 9007-49-2 (DNA)
RN  - 91080-16-9 (calf thymus DNA)
SB  - IM
MH  - Binding Sites
MH  - Circular Dichroism
MH  - *DNA
MH  - Donepezil
MH  - Molecular Docking Simulation
MH  - Spectrometry, Fluorescence
MH  - Spectrophotometry, Ultraviolet
MH  - Thermodynamics
OTO - NOTNLM
OT  - calf thymus DNA
OT  - donepezil
OT  - interaction
OT  - molecular docking
OT  - spectroscopy
EDAT- 2020/07/03 06:00
MHDA- 2021/07/29 06:00
CRDT- 2020/07/03 06:00
PHST- 2020/01/26 00:00 [received]
PHST- 2020/06/18 00:00 [revised]
PHST- 2020/06/30 00:00 [accepted]
PHST- 2020/07/03 06:00 [pubmed]
PHST- 2021/07/29 06:00 [medline]
PHST- 2020/07/03 06:00 [entrez]
AID - 10.1002/bio.3911 [doi]
PST - ppublish
SO  - Luminescence. 2021 Feb;36(1):35-44. doi: 10.1002/bio.3911. Epub 2020 Jul 18.