Designing nitride-derived fullerenes X20N20 (X = B, Al, and Ga) for the effective delivery of the cardiovascular drug felodipine: a DFT study

Abstract

Cardiovascular diseases are considered one of the most serious health issues of today's world and account for approximately 31% of global mortality. There is an urgent need for improved drug delivery systems to enhance therapeutic efficacy. In this study, we theoretically investigated the potential of group III–V nitride-derived fullerenes (X₂₀N₂₀, where X = B, Al, and Ga) for the delivery of the cardiovascular drug felodipine (C₁₈H₁₉Cl₂NO₄) using density functional theory (DFT). A comprehensive analysis of structural, electrical, thermodynamic, and optical properties was systematically conducted to assess their adsorption performance. Among the studied systems, GaNF exhibited the strongest interaction with felodipine, characterized by the highest adsorption energy (−6.521 eV), the most negative Gibbs free energy (−5.761 eV), and the greatest enthalpy change (−6.427 eV), indicating favorable and spontaneous adsorption. Charge transfer analysis exhibited a significant reduction in the HOMO–LUMO energy gap from 2.096 eV to 1.776 eV and a Fermi level shift from −3.693 eV to −3.532 eV upon drug adsorption, indicating enhanced conductivity and reactivity. Optical analysis confirmed red-shifted UV-Vis absorption beyond 700 nm and the emergence of multiple chiral configurations in the GaNF-felodipine complex, enabling its suitability for both superficial and deep-tissue delivery. Collectively, these findings highlight GaNF as the most promising candidate among the studied systems for felodipine delivery, offering strong electronic interactions, thermodynamic stability and versatile optical properties, positioning it as a highly promising candidate for cardiovascular drug delivery and optoelectronic applications.