International Journal of Science, Engineering and TechnologyAuthors: Gopala Krishna Murthy H R, Madaiah M, Prema M, Sanjeevarayappa
Abstract: Epilepsy is a neurological disorder characterized by recurrent seizures, with approximately one-third of patients unable to achieve sustained seizure control despite the availability of numerous anti-epileptic drugs (AEDs). This highlights the urgent need for novel therapeutic approaches. In this study, an in-silico approach is employed to investigate the anti-epileptic potential of newly synthesized compounds. Hydantoin (imidazolidine-2,4-dione) derivatives are a valuable class of Nitrogenous heterocyclic compounds known for their diverse pharmacological potential, including antimicrobial, antidiabetic, anticancer, and antiepileptic properties. In this study, molecular docking simulations were performed to elucidate the binding affinities and interaction modes of newly synthesized hydantoin derivatives toward specific biological targets. Protein structures corresponding to Metabotropic glutamate receptor 1 [GRM1] selected based on reported bioactivities. Ligands were energy-minimized and docked using AutoDock Vina to predict the most stable binding conformations and binding energies. The results revealed that the selected two hydantoin derivatives exhibit significant binding affinities, stabilized by hydrogen bonding, π–π interactions, and hydrophobic contacts with active-site residues. These findings provide a rational explanation for the structure–activity relationships (SAR) of hydantoin analogues and support their further development as lead candidates in drug discovery. Computational techniques such as molecular docking results indicate that Compound 1 and 2 exhibits a docking score of -9.5kcal/mol, suggesting strong binding affinity with epilepsy-associated target proteins. This study underscores the potential of synthetic compounds as novel anti-epileptic agents. The findings highlight the ability of in-silico methods to accelerate drug discovery by identifying promising lead compounds, optimizing their properties, and providing a cost-effective alternative to traditional experimental approaches. These insights pave the way for the development of innovative therapeutic strategies for epilepsy management.
