Evaluation Electronic Properties of Rufinamide via Ab-Initio Study as Anti-Epileptic Drug

The FDA approved rufinamide, chemically 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide, is a triazole-based scaffold, as an anticonvulsant drug in 2008; that is mainly used to treat seizures associated with Lennox-Gastaut Syndrome (LGS). The exact mechanism of rufinamide is unknown but some literature reported that the rufinamide works by regulating the brain's sodium channel activity, which aids in maintaining the stability of neuronal membranes and averting the overabundance of electrical activity. In the view of computational chemistry, the amide group and triazole ring are the specific parts of this skeleton and play an important role in action with the receptor. This study explored the chemical structural and electronic features of rufinamide with the help of computerized simulations of quantum chemistry methodology. The quantum calculation was started by an optimizing structure through B3LYP 6311-G (++, d, p) basis set, explored along with investigating the maximal quantity of electronic charge transfer (N_max), chemical hardness (η), electrostatic potential, chemical potential (µ), and electrophilicity (ω). The Natural Bond Orbital (NBO) analysis-based observation shows that the molecule's chemically active regions have hyperconjugated electron interactions within the molecule which contribute to its stability. This study explor the role of the amide group and difluoro substituted phenyl group in chemical structure and binding property with the receptor of Ca ²⁺ - and voltage-activated K ⁺ channel.