Network Analysis and In Silico Molecular Modeling of Bioactive Compounds from Sida cordifolia Against NMDA Receptor

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Epilepsy, one of the most common neurological disorders, is characterized by continuing predisposition of epileptic seizures. Abnormal discharges of seizures burst the electrical functions in the brain leading to unprompted behaviors of brain activity. Recently, more attention has been focused on bioactive substances from plants as therapeutic agents for neurodegenerative disorders because of their efficacy, low toxicity, and less side-effects. This study has utilized in silico molecular modeling as a tool for screening effective antiepileptic compounds from Sida cordifolia which could be further explored for the treatment of epilepsy. Twenty-six bioactive compounds were identified through data repository and their structures were retrieved from PubChem database. Based on the Graph theoretical network analysis, NMDA protein was identified as an ideal drug target. The effective compound was chosen based on the docking scores and its drug-likeness properties were analyzed by in silico prediction of pharmacokinetic and physicochemical properties. Based on molecular docking, 5,7-dihydroxy-3-isoprenyl flavone was identified as a better binder as this exhibited higher binding towards the target with lower binding energy (−10.5 kcal × mol[Formula: see text]. The stability of the protein–ligand complex was confirmed by molecular dynamics simulation study. The intermolecular interaction assessed during dynamic conditions indicated that the bioactive compound, 5,7-dihydroxy-3-isoprenyl flavone, from Sida cordifolia could be a potential lead molecule that can be developed as a candidate drug for anti-epileptic therapy.