Computational insights into the epilepsy-related phytoconstituents of Acacia farnesiana: In silico analysis, molecular modeling, and ADMET profiling

Abstract

Objective: This study aimed to evaluate the anticonvulsant potential of phytochemicals from Acacia farnesiana using molecular docking and compare their binding affinities with ethosuximide, a common anticonvulsant. Additionally, we conducted a comprehensive ADMET analysis of leucoxol, a promising phytochemical with strong docking scores against leucine-rich glioma-inactivated protein 1 (PDB ID-5Y30). Methods: Auto Dock Vina was employed for in silico analysis to predict binding affinities. Leucoxol exhibited significantly higher binding affinity (-7.9 kcal/mol) than ethosuximide (-4.9 kcal/mol), suggesting superior anticonvulsant potential. We thoroughly examined leucoxol’s ADMET profile to assess its pharmacokinetic and toxicological properties. Results: Comparative analysis indicated that leucoxol may be a more effective anticonvulsant with reduced toxicity compared to ethosuximide. It displayed strong binding and a favorable ADMET profile. Conclusion: Phytochemicals from Acacia farnesiana, especially leucoxol, exhibit promising binding affinities compared to ethosuximide, indicating their potential as anticonvulsant agents. Leucoxol, in particular, demonstrates strong anticonvulsant potential and a favorable ADMET profile, making it a candidate for further research as an anticonvulsant with reduced toxicity. However, additional experimental and clinical investigations are needed to confirm their efficacy and safety in treating convulsive disorders.