pH-controlled doxorubicin anticancer loading and release from carbon nanotube noncovalently modified by chitosan: MD simulations

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Author list: Rungnim C., Rungrotmongkol T., Poo-arporn R.P.

Publisher: Elsevier

Publication year: 2016

Journal: Journal of Molecular Graphics and Modelling (1093-3263)

Volume number: 70

Start page: 70

End page: 76

Number of pages: 7

ISSN: 1093-3263

URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988654952&doi=10.1016%2fj.jmgm.2016.09.011&partnerID=40&md5=50aba9f9bee72f854454979730945b95

Languages: English-Great Britain (EN-GB)

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Abstract

In the present study, we describe here the pH condition activating doxorubicin (DOX) anticancer drugs loading and release over single-wall carbon nanotube (SWNT) non-covalently wrapped with chitosan (CS). The possibility of drug displacement on DOX/CS/SWNT nanocarrier was investigated using molecular dynamics simulations. The drug loading and release were monitored via displacement analysis and binding energy calculations. The simulated results clearly showed that the drugs well interacted with the CS/SWNT at physiological pH (pH 7.4), where CS was in the deprotonated form. Contrastingly, in weakly acidic environments (pH 5.0–6.5) which is a pH characteristics of certain cancer environments, the protonated CS became loosen wrapped around the SWNT and triggered drugs release as a result of charge–charge repulsion between CS and drug molecules. The obtained data fulfil the understanding at atomic level of drug loading and release controlled by pH-sensitive polymer, which might be useful for further cancer therapy researches. © 2016 Elsevier Inc.

Keywords

Doxorubicin, pH control, pH-sensitive polymer