Theoretical evaluation of C24 nanocage functionalization with protons for enhanced sulfacetamide drug delivery: A DFT study with non-covalent interaction analyses

• Published in: Journal of molecular structure 2024-12, Vol.1318, p.139298, Article 139298
• Main Authors: Sameti, M. Rezaei, Torkashvand, M.
• Format: Article
• Language: English
• Subjects: AIM; C24 nanocage; DFT; H+ ions effect; NBO; Sulfacetamide drug
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2024.139298

•Investigated SA-drug interactions with C24, H+C24, and 2H+C24 nanocages.•B-a and C-b models showed the smallest SA-drug and C24 distance, with high adsorption.•C-b model favored for adsorption on 2H+C24 with most negative Eads and ∆G.•Bonding interactions mainly van der Waals and hydrogen bonding, enhancing optics.•NLO and UV–visible spectra showed significant optical property improvements. In the realm of drug design, achieving precise and effective drug delivery poses a significant challenge. In this computational study, we explore the capacity of pristine C24 nanocages and those modified with 1H+ and 2H+ ions to serve as carriers for the sulfacetamide (SA) drug, employing density functional theory (DFT) calculations. Geometry optimizations of the SA&C24, SA&H+C24, and SA&2H+C24 complexes were conducted at the cam-B3LYP/6–31+G (d, p) level of theory. The optimized structures of all complexes exhibit local minima on the potential energy surface, indicated by the absence of imaginary frequencies, which confirms their thermodynamic stability. The negative values of adsorption energy (Eads) denote an exothermic and favorable adsorption process, with H+ ion functionalization enhancing the drug's binding affinity to the nanocages. Further analysis of the structural properties of the complexes was conducted through natural bond orbital (NBO) charge distribution, dipole moment calculations, and frontier molecular orbital analysis. Additionally, Atoms in Molecules (AIM), reduced density gradient (RDG), and electron localization function (ELF) analyses were employed to elucidate the nature of intermolecular interactions governing the drug-nanocage binding. UV-visible and nonlinear optical (NLO) response calculations reveal the potential of both pristine and functionalized C24 nanocages as optical sensors for SA drug detection. Our findings suggest that these nanocages hold promise for the development of sensitive drug delivery vehicles and targeted therapeutic agents.