Molecular Docking and Simulation of Bioactive Molecules from Antiepileptic Plant Extract Presenting Significant Result in in-vivo Study.

Moringa oleifera (Lam), Bacopa monnieri (Lam), and Ipomoea aquatica (Forssk) have long been utilized in traditional medicine for their antiepileptic properties. This study investigates the efficacy of these plant extracts in mitigating seizures and associated physiological alterations, aiming to identify potential bioactive compounds through combined in vivo and in silico approaches. Behavioral assessments revealed that seizures significantly impair spatial memory and neuromuscular coordination. Hormonal profiling indicated notable disruptions in reproductive hormones—luteinizing hormone (LH), follicle-stimulating hormone (FSH), and prolactin—while thyroid-stimulating hormone (TSH) remained unaffected. Among the tested extracts, M. oleifera leaf extract exhibited the most pronounced therapeutic effect, demonstrating significant reversal of seizure-induced behavioral and hormonal abnormalities. Phytochemical screening and molecular docking of selected eleven terpenoid compounds in M. oleifera extract were evaluated for their binding affinity to Gamma-Aminobutyric Acid (GABA) transaminase, a key enzyme implicated in seizure pathology. Subsequent in silico stability analyses highlighted three compounds; Farnesylacetone, 6,10,14-Trimethylpentadecan-2-one, and Citronellyl Valerate—as promising candidates, showing higher binding affinity and stability in Molecular Dynamics Simulation and MMGBSA analysis compared to established antiepileptic drugs. These findings suggest that M. oleifera leaf extract, particularly its terpenoid constituents, holds significant potential for the development of novel antiepileptic therapeutics targeting GABA metabolism.