A theoretical approach on the possibility of using α-phographene, g-X3N4 nanosheets, and C19X fullerenes for adsorption and drug delivery of a proteasome inhibitor drug

Abstract

Bortezomib is a key agent for treatment of cancer; while, it is a very hazardous bioactive substance (for healthy tissues). Therefore, delivering this drug to the targeted cancerous cells by using a suitable carrier is required. Considering it, in this project, several nanosized sorbents containing α-phographene, g-X₃N₄ nanosheets, and C₁₉X fullerenes have been considered for a systematic investigation on the possibility of adsorption and delivering of Bortezomib as a proteasome inhibitor drug residue. The results have indicated that g-B₃N₄ could be considered as a potential actuator (a nano-sized key) which considerably alters its form by adsorbing Bortezomib (for example in lower temperatures) and returns to its early structure by losing this drug after receiving energy (in relatively higher temperatures). Also, the E_ads of α-phographene-Bortezomib system is −9.14 kcal mol⁻¹ which show like some other cases, it might be used for delivering of this drug. Finally, our results confirm that α-Phographene has a relatively good drug recovery time for desorption of Bortezomib (5.13(10⁻⁶) s at 298.15 K and 2.78(10⁻⁶) s at the body temperature).