Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug

Saadh M.J.; Harismah K.; Ruiz-Balvin M.C.; Da'i M.; Arias-Gonzales J.L.; Cotrina-Aliaga J.C.; Mohany M.; Mirzaei M.; Akhavan-Sigari R. · Computational and Theoretical Chemistry (2023) · DOI: 10.1016/j.comptc.2023.114125

Resumen

Density functional theory (DFT) based computational assessments were done on sensing functions of an oxygen-decorated silicon carbide (O-SiC) nanocage particle for the adsorption of mesalazine (MLZ) drug. By the importance of MLZ for medication of inflammation diseases, this work was done to make a possible drug enhancement in the presence of the O-SiC nanocage particle. Interactions of MLZ and O-SiC yielded three complexes; C1, C2, and C3, with a significant role of the carboxyl group of MLZ for making the strongest complex (C2). All complexes were reasonable in strengths by their interaction energies −17.85, −9.47, and −9.21 kcal/mol for C2, C1, and C3, respectively. Additionally, the molecular orbital electronic features showed variations of the models leading to a distinguishable conductance rate to yield sensing functions. As a consequence, the interacting MLZ@O-SiC models were assessed to approach a successful sensing function for employing in the further drug development processes.

Instituciones: Universidad Peruana Los Andes; Universidad Privada San Juan Bautista