PMID- 32096984
OWN - NLM
STAT- MEDLINE
DCOM- 20210617
LR  - 20210617
IS  - 1549-960X (Electronic)
IS  - 1549-9596 (Linking)
VI  - 60
IP  - 3
DP  - 2020 Mar 23
TI  - DNA Structural Distortions Induced by a Monofunctional Trinuclear Platinum 
      Complex with Various Cross-Links Using Molecular Dynamics Simulation.
PG  - 1700-1708
LID - 10.1021/acs.jcim.0c00002 [doi]
AB  - The monofunctional trinuclear platinum complex (MTPC), as a promising antitumor 
      agent, can form MTPC-DNA adducts via bifunctional and trifunctional cross-links. 
      Molecular dynamics simulations were used to investigate DNA structural 
      distortions of the MTPC-DNA adducts. MTPC coordinating to DNA results in the 
      decrease of base-pair thermal stability and DNA structural distortions. It is 
      found that there are more significant DNA structural distortions in the 
      trifunctional cross-link than in the bifunctional cross-link, in the 1,4-GG than 
      in the 1,3-GG cross-link, and in the intrastrand than in the interstrand 
      cross-link with the same spans. The results provide a better understanding of DNA 
      structural distortions induced by MTPC with various cross-links at the nucleotide 
      level and are helpful for exploring novel Pt-based anticancer drugs.
FAU - Li, Chaoqun
AU  - Li C
AUID- ORCID: 0000-0002-5888-4182
AD  - Hebei Key Laboratory of Heterocyclic Compounds, College of Chemistry, Chemical 
      Engineering and Materials, Handan University, Handan, 056005 Hebei province, 
      China.
FAU - Zhao, Xiaojia
AU  - Zhao X
AD  - Hebei Key Laboratory of Heterocyclic Compounds, College of Chemistry, Chemical 
      Engineering and Materials, Handan University, Handan, 056005 Hebei province, 
      China.
FAU - Liu, Wei
AU  - Liu W
AD  - College of Chemistry, Beijing Normal University, 19# Xinjiekouwai Street, Beijing 
      100875, China.
FAU - Yin, Fangqian
AU  - Yin F
AD  - Hebei Key Laboratory of Heterocyclic Compounds, College of Chemistry, Chemical 
      Engineering and Materials, Handan University, Handan, 056005 Hebei province, 
      China.
FAU - Hu, Junping
AU  - Hu J
AD  - Hebei Key Laboratory of Heterocyclic Compounds, College of Chemistry, Chemical 
      Engineering and Materials, Handan University, Handan, 056005 Hebei province, 
      China.
FAU - Zhang, Guangjie
AU  - Zhang G
AD  - Hebei Key Laboratory of Heterocyclic Compounds, College of Chemistry, Chemical 
      Engineering and Materials, Handan University, Handan, 056005 Hebei province, 
      China.
FAU - Chen, Guangju
AU  - Chen G
AD  - College of Chemistry, Beijing Normal University, 19# Xinjiekouwai Street, Beijing 
      100875, China.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20200304
PL  - United States
TA  - J Chem Inf Model
JT  - Journal of chemical information and modeling
JID - 101230060
RN  - 0 (Antineoplastic Agents)
RN  - 0 (Cross-Linking Reagents)
RN  - 0 (DNA Adducts)
RN  - 0 (Organoplatinum Compounds)
RN  - 49DFR088MY (Platinum)
RN  - 9007-49-2 (DNA)
SB  - IM
MH  - *Antineoplastic Agents/pharmacology
MH  - Cross-Linking Reagents
MH  - DNA
MH  - DNA Adducts
MH  - Molecular Dynamics Simulation
MH  - Nucleic Acid Conformation
MH  - Organoplatinum Compounds/pharmacology
MH  - *Platinum
EDAT- 2020/02/26 06:00
MHDA- 2021/06/22 06:00
CRDT- 2020/02/26 06:00
PHST- 2020/02/26 06:00 [pubmed]
PHST- 2021/06/22 06:00 [medline]
PHST- 2020/02/26 06:00 [entrez]
AID - 10.1021/acs.jcim.0c00002 [doi]
PST - ppublish
SO  - J Chem Inf Model. 2020 Mar 23;60(3):1700-1708. doi: 10.1021/acs.jcim.0c00002. 
      Epub 2020 Mar 4.