CTF-FUM nanostructure as a potential chemical sensor and delivery vehicle for plant-derived SMCSO: A computational study

Biomedical nanomaterials play an important role in modern medicine for the targeted delivery of drugs and therapeutic, diagnostic, and pharmacological agents. In this study, the interaction of the natural antidiabetic molecule S-Methyl Cysteine Sulfoxide (SMCSO) with the covalent triazine framework (CTF-FUM) was investigated computationally using density functional theory (DFT). The results showed that SMCSO was adsorbed into the central cavity of CTF-FUM through its oxygen and nitrogen atoms, and this interaction significantly reduced the electron gap energy by up to 16% in the gaseous state and changed the electrical properties in solvent media. The porous structure and high polarity of CTF-FUM allow for increased drug carrying capacity, solubility in polar environments, and controlled release. In addition to its application as a drug carrier, the changes in the electronic properties of CTF-FUM caused by the adsorption of SMCSO also indicate the potential of this structure for use as a chemical sensor. The findings demonstrate the favorable biocompatibility of CTF-FUM and its ability to improve bioavailability and reduce the limitations of traditional drug delivery systems. This study provides the first computational evaluation of CTF-FUM as a targeted carrier of a herbal drug compound and its potential in the development of novel diabetes treatment systems.