PMID- 28702805
OWN - NLM
STAT- MEDLINE
DCOM- 20180910
LR  - 20181113
IS  - 0948-5023 (Electronic)
IS  - 0948-5023 (Linking)
VI  - 23
IP  - 8
DP  - 2017 Aug
TI  - The functionalization of carbon nanotubes to enhance the efficacy of the 
      anticancer drug paclitaxel: a molecular dynamics simulation study.
PG  - 222
LID - 10.1007/s00894-017-3391-z [doi]
AB  - Carbon nanotubes (CNTs) are widely used in drug delivery systems (DDSs) due to 
      their unique chemical and physical properties. Investigation of interactions 
      between biomolecules and CNTs is an interesting and important subject in 
      biological applications. In this study, we used molecular dynamics (MD) 
      simulation to investigate the adsorption mechanism of the anticancer drug 
      paclitaxel (PTX) on pristine and functionalized CNTs (f-CNT) in aqueous 
      solutions. Our theoretical results show that PTX can be adsorbed on sidewalls of 
      CNT in different methods. In the case of f-CNTs, PTX can be adsorbed on the 
      functional groups due to the existence of polar interactions. These interactions 
      in the CNT functionalized with polyethylene glycol (PEG), are more than the other 
      investigated systems. Furthermore, it was found that the solubility of CNTs in 
      aqueous solution is increased by functionalization. This is related to the 
      intermolecular hydrogen bonds between functional groups and solvent molecules. 
      The PEG group has the greatest effect on the solubility of the CNT in aqueous 
      solution due to more polar interactions.
FAU - Hashemzadeh, Hassan
AU  - Hashemzadeh H
AD  - Department of Chemistry, University of Birjand, Birjand, Iran. 
      hashemzade_h@birjand.ac.ir.
FAU - Raissi, Heidar
AU  - Raissi H
AD  - Department of Chemistry, University of Birjand, Birjand, Iran.
LA  - eng
PT  - Journal Article
DEP - 20170712
PL  - Germany
TA  - J Mol Model
JT  - Journal of molecular modeling
JID - 9806569
RN  - 0 (Antineoplastic Agents)
RN  - 0 (Nanotubes, Carbon)
RN  - P88XT4IS4D (Paclitaxel)
SB  - IM
MH  - Adsorption
MH  - Animals
MH  - Antineoplastic Agents/administration & dosage/chemistry/therapeutic use
MH  - *Drug Delivery Systems
MH  - Humans
MH  - Hydrophobic and Hydrophilic Interactions
MH  - *Molecular Dynamics Simulation
MH  - Nanotubes, Carbon/*chemistry
MH  - Paclitaxel/*administration & dosage/chemistry/therapeutic use
MH  - Treatment Outcome
OTO - NOTNLM
OT  - Drug delivery system
OT  - Functionalized carbon nanotube
OT  - Molecular dynamics simulation
OT  - Paclitaxel anticancer drug
OT  - Solubility carbon nanotube
EDAT- 2017/07/14 06:00
MHDA- 2018/09/11 06:00
CRDT- 2017/07/14 06:00
PHST- 2017/01/28 00:00 [received]
PHST- 2017/06/22 00:00 [accepted]
PHST- 2017/07/14 06:00 [entrez]
PHST- 2017/07/14 06:00 [pubmed]
PHST- 2018/09/11 06:00 [medline]
AID - 10.1007/s00894-017-3391-z [pii]
AID - 10.1007/s00894-017-3391-z [doi]
PST - ppublish
SO  - J Mol Model. 2017 Aug;23(8):222. doi: 10.1007/s00894-017-3391-z. Epub 2017 Jul 
      12.