DFT assessments on a Chitosan-modified nanocone scaffold for the adsorption of ciclopirox antifungal drug to provide insights into the engineering a potential nano-based drug delivery platform

Hsu C., Kareem R. A., Ruziyev O., CƏFƏROVA A., Mirzaei M.

International Journal of Nano Dimension, vol.16, no.4, 2025 (ESCI, Scopus)

  • Publication Type: Article / Article
  • Volume: 16 Issue: 4
  • Publication Date: 2025
  • Doi Number: 10.57647/j.ijnd.2025.1604.32
  • Journal Name: International Journal of Nano Dimension
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus, Academic Search Premier
  • Keywords: Adsorption, Computational assessment, Drug interaction, Nanomedicine, Nanostructure
  • Open Archive Collection: Article
  • Azerbaijan State University of Economics (UNEC) Affiliated: Yes

Abstract

This work was done by the benefit of employing density functional theory (DFT) calculations for assessing a chitosan-modified nanocone scaffold (S) for the adsorption of ciclopirox antifungal drug (D) to provide insights into the engineering a potential nano-based drug delivery platform by the formation of DS complexes. Two scaffolds were prepared; S1 and S2, and three complexes were obtained for each scaffold by the adsorption of D substance yielding DS11, DS12, and DS13 for S1 and DS21, DS22, and DS23 for S2. The strength of DS2 complexes were found higher than DS1 complexes, in which DS11 and DS21 were the strongest ones in each category. Regarding the evaluation of electronic features, small changes were found for the frontier molecular orbital levels of models and their related features. As a result, formations of DS complexes were found suitable for approaching the main goal of this work by obtaining suitable strengths for the complex systems. Hence, the existence of non-covalent interactions between the adsorbate and adsorbent counterparts and obtaining remarkable electronic features actually approved the applicability of employing S1 and S2 for adsorbing the specific D substance for investigating further developments of nano-based delivery of ciclopirox antifungal drug.