PMID- 30052134
OWN - NLM
STAT- MEDLINE
DCOM- 20200624
LR  - 20200624
IS  - 1538-0254 (Electronic)
IS  - 0739-1102 (Linking)
VI  - 37
IP  - 10
DP  - 2019 Jul
TI  - Assessment of the chitosan-functionalized graphene oxide as a carrier for loading 
      thioguanine, an antitumor drug and effect of urea on adsorption process: 
      Combination of DFT computational and molecular dynamics simulation studies.
PG  - 2487-2497
LID - 10.1080/07391102.2018.1496140 [doi]
AB  - In this study, the interaction thioguanine (TG) anticancer drug with the 
      functionalized graphene oxide (GO) nanosheet surface is theoretically studied in 
      both gas phase and separately in physiological media using the density functional 
      theory (DFT) calculations. DFT calculations indicated the adsorption and 
      solvation energies are negative for f-GONS/TG complexes which propose the 
      adsorption process of TG molecule onto the f-GONS surface is possible from the 
      energetic viewpoint. QTAIM calculations confirm the nature of partially 
      covalent-partially electrostatic between drug and nanosheet. These results are 
      sorely relevant that an approach for loading of TG molecule is the chemical 
      modification of GO using covalent functionalization which can serve as a 
      nanocarrier to load drug molecules. Moreover, to understand the effect of urea on 
      the nature of the interaction between TG and f-GONS, molecular dynamics (MD) 
      simulation was employed. The results indicated that in the presence of urea the 
      adsorption process gets affected and leads to instability of system, while the 
      affinity of the TG for adsorption onto GO surface is increased in pure water. 
      Communicated by Ramaswamy H. Sarma.
FAU - Hasanzade, Zohre
AU  - Hasanzade Z
AD  - a Department of Chemistry , University of Birjand , Birjand , Iran.
FAU - Raissi, Heidar
AU  - Raissi H
AD  - a Department of Chemistry , University of Birjand , Birjand , Iran.
LA  - eng
PT  - Journal Article
DEP - 20181101
PL  - England
TA  - J Biomol Struct Dyn
JT  - Journal of biomolecular structure & dynamics
JID - 8404176
RN  - 0 (Antineoplastic Agents)
RN  - 0 (graphene oxide)
RN  - 7782-42-5 (Graphite)
RN  - 8W8T17847W (Urea)
RN  - 9012-76-4 (Chitosan)
RN  - FTK8U1GZNX (Thioguanine)
SB  - IM
MH  - Adsorption
MH  - Algorithms
MH  - Antineoplastic Agents/administration & dosage/*chemistry
MH  - Chitosan/*chemistry
MH  - Density Functional Theory
MH  - Graphite/*chemistry
MH  - Hydrogen Bonding
MH  - Models, Chemical
MH  - Molecular Conformation
MH  - Molecular Dynamics Simulation
MH  - Nanostructures
MH  - Structure-Activity Relationship
MH  - Thioguanine/*chemistry
MH  - Urea/*chemistry
OTO - NOTNLM
OT  - Thioguanine molecule
OT  - density functional theory
OT  - functionalized graphene oxide nanosheet
OT  - molecular dynamics simulation
EDAT- 2018/07/28 06:00
MHDA- 2020/06/25 06:00
CRDT- 2018/07/28 06:00
PHST- 2018/07/28 06:00 [pubmed]
PHST- 2020/06/25 06:00 [medline]
PHST- 2018/07/28 06:00 [entrez]
AID - 10.1080/07391102.2018.1496140 [doi]
PST - ppublish
SO  - J Biomol Struct Dyn. 2019 Jul;37(10):2487-2497. doi: 
      10.1080/07391102.2018.1496140. Epub 2018 Nov 1.