Therapeutic Potential Of M@B ₄₀ (M = Mg and Ca) Fullerene as a Drug Delivery System for Gemcitabine Anti‐Lung Cancer Drug: A DFT Approach

Abstract In this research work, we employed density functional theory (DFT) calculations both in gas and aqueous environment to examine the gemcitabine drug delivery efficacy of M@B 40 (M = Mg and Ca) fullerene. The outcomes revealed that gemcitabine tends to bind through its double bonded O group to the boron atom of Mg@B 40 and Ca@B 40 fullerenes, resulting with significant adsorption energies. QTAIM analysis is utilized to clarify the interaction between the fullerene and gemcitabine complex, uncovering the existence of partial covalent interactions. The NBO and MEP analyses provides additional support for the interaction and significant charge transfer occurring between the gemcitabine drug and M@B 40 (M = Mg and Ca) fullerene. The drug loading capacity of both metal‐encapsulated B 40 fullerene is high, as they can accommodate up to five gemcitabine drug molecules. The drug release process and recovery time calculations are also conducted to facilitate the rapid desorption of the drug from the carrier. These findings offer valuable insights into the potential applications of M@B 40 (M = Mg and Ca) fullerene in the realm of drug delivery within the biological systems.