10.57647/j.ijnd.2025.1603.23

Effects of chirality and functionalization of carbon nanotubes as nanocarriers on the adsorption of Lenalidomide anticancer drug: Insights from molecular dynamics simulation

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  • Hamidreza Dehghan1,
  • Yadollah Saghapour1,
  • Arezoo Tahan*2,
  • Shiva Joohari3,
  • Arezoo Ghadi4,
  1. Department of Chemistry, Gachsaran Branch, Islamic Azad University, Gachsaran, Iran
  2. Department of Chemistry, Semnan Branch, Islamic Azad University, Semnan, Iran
  3. Department of Chemistry, Yasouj Branch, Islamic Azad University, Yasouj, Iran
  4. Department of Chemical Engineering, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran
Effects of chirality and functionalization of Carbon nanotubes as nanocarrier on adsorption of lenalidomide anticancer drug: Insights from molecular dynamic simulation

Received: 2024-11-01

Revised: 2025-01-25

Accepted: 2025-02-06

Published in Issue 2025-06-01

Copyright (c) -1 Hamidreza Dehghan, Yadollah Saghapour, Arezoo Tahan, Shiva Joohari, Arezoo Ghadi (Author)

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Dehghan, H. ., Saghapour, Y. ., Tahan, A. ., Joohari, S. ., & Ghadi, A. . (2025). Effects of chirality and functionalization of carbon nanotubes as nanocarriers on the adsorption of Lenalidomide anticancer drug: Insights from molecular dynamics simulation. International Journal of Nano Dimension, 16(3 (July 2025). https://doi.org/10.57647/j.ijnd.2025.1603.23
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Abstract

In this study, the adsorption process of Lenalidomide (LEN) anticancer drug on carbon nanotubes (CNTs) with different chiralities was studied using molecular dynamics (MD) simulations. Chirality effects of CNTs (zigzag (10, 0), chiral (10,5) and armchair (10,10)), their functionalization with carboxylic functional groups and solubility were investigated. Results showed that the interaction strength of LEN/water molecules with CNTs and f-CNTs (carbon nanotubes functionalized with carboxylic functional groups) was as a function of chirality. LEN molecules were considerably adsorbed on the f-CNT surface with (10, 10) chirality which was recognized via the most negative van der Waals (vdW) energy and the greatest number of atomic contacts (nAC). Moreover, the number of hydrogen bonds (nHBs) between f-CNT (10, 10) and solvent molecules was higher than for the other f-CNTs. The highest value of solvent accessible surface area (SASA) 45 nm2 for the f-CNT (10,10) compared with the other CNTs confirmed that armchair f-CNT had larger surface area accessible for interacting with the solvent. The functionalization of CNTs led to a decrease in solvation free energy (ΔGsol) and an increase in SASA which resulted in better solubility of f-CNTs in water. Based on the finding, f-CNTs were proposed highly efficient candidate for drug delivery.

Keywords

  • Carbon nanotubes,
  • Chirality,
  • Drug delivery,
  • Lenalidomide drug,
  • Molecular dynamic simulation
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