NDLI: Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study

Content Provider	Springer Nature Link
Author	Hasanzade, Zohre Raissi, Heidar
Copyright Year	2017
Abstract	In this work, molecular dynamics simulations are used to study the adsorption of paclitaxel (PTX) drug on the graphene-based nanomaterials including graphene (G), graphene oxide (GO), and functionalized GO with chitosan (GO-CS). The drug is adsorbed through different patterns on the surface of graphene-based nanomaterials. Our results show that PTX on graphene is adsorbed more quickly than other systems. Comparing center of mass (COM) in GO and GO-CS systems indicated that PTX approaches GO-CS surface faster than GO surface. The binding of PTX molecule to graphene surface is stronger than the other investigated systems. Our study indicated that π−π stacking and hydrophobic interactions are the main driving forces for the adsorption of the drug on graphene, while the adsorption of PTX on GO-CS is dominated by the formation of hydrogen bonds. It is found that the number of hydrogen bonds in PTX-GO-CS system is more than that of PTX−GO emphasizing the advantages of the functional group of chitosan in improving the adsorption of the drug onto nanomaterial. These results suggest that hydrogen bond, π-π stacking, and hydrophobic interactions play a key role in the adsorption of PTX in graphene-based nanomaterials. In spite of similar dimensions of investigated nanomaterials, the difference in surface chemistries and also the type of functional group can be effective factors in determining their interactions with PTX.
Starting Page	1
Ending Page	8
Page Count	8
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	23
Issue Number	2
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-01-24
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Charmm27 Force Field Graphene-based nanomaterial Molecular dynamics simulations Paclitaxel anti-cancer drug Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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