Atomistic investigations of polymer-doxorubicin-CNT compatibility for targeted cancer treatment: A molecular dynamics study

Agneya Kamath, Anindita Laha, Sudharsan Pandiyan, Surabhi Aswath, Anoop Kishore Vatti*, Poulumi Dey

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

8 Citations (Scopus)
14 Downloads (Pure)


Doxorubicin is cytotoxic anthracycline antibiotic drug used in cancer treatment. The drug's efficacy in various kinds of cancer made its usage dominant for treating cancers. In this study, we determined the solubility of the doxorubicin in three different polymers, i.e., poly (N-isopropyl acrylamide), polyethylene glycol, and polyvinyl pyrrolidone, to increase the doxorubicin's drug efficacy on the targeted tumor site. We investigated the doxorubicin-polymer interactions with carbon-nanotube in the aqueous environment for the targeted delivery application using classical molecular dynamics simulations. An in-depth atomistic insight into polymer interaction with the drug/carbon-nanotube/water is obtained within the study. We have critically analyzed various properties such as interaction energy, hydrogen bonds between polymer-drug and polymer-water, the diffusion coefficient of the drug, end-to-end distance, radius of gyration of the polymer chains, and finally, drug density contours for different drug to polymer ratios. Our results explain the selection of effective monomer chain length of polymer and the suitability of the polymer carrier with doxorubicin.

Original languageEnglish
Article number118005
Number of pages9
JournalJournal of Molecular Liquids
Publication statusPublished - 2022

Bibliographical note

Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.


  • Anti-cancer Drug
  • Doxorubicin
  • Molecular Dynamics
  • Solubility Parameter
  • Targeted Drug Delivery


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