In Silico Docking Study Of Vani Vallarai Nei Phytocomponents Targeting Gaba-B Receptor For Potential Muscle Relaxant Activity In Spasticity Management

Abstract

Background: Cerebral palsy (CP) is a leading cause of childhood motor disability, often associated with spasticity due to impaired inhibitory neurotransmission in the central nervous system. Conventional treatments for spasticity, including baclofen and diazepam, offer limited efficacy and are often accompanied by undesirable side effects. Siddha medicine offers alternative approaches, and the traditional formulation Vani Vallarai Nei is reputed for its neuroprotective and cognitive-enhancing properties.

Objective: This study aimed to evaluate the muscle relaxant potential of phytocomponents present in Vani Vallarai Nei by assessing their binding affinity with the GABA-B receptor using molecular docking approaches.

Materials and Methods: Nine bioactive compounds—asiatic acid, asiaticoside, humulene, quercetin, myricetin, oleic acid, magnolin, linoleic acid, and picein—derived from the herbal ingredients of Vani Vallarai Nei were retrieved from literature. Molecular docking simulations were carried out using AutoDock 4.2 against the GABA-B receptor (PDB ID: 4MS4), targeting the core functional residues Tyr250 and Trp278. Binding energies, inhibition constants, and interaction profiles were analyzed.

Results: Among the compounds tested, linoleic acid (−8.03 kcal/mol) and picein (−8.07 kcal/mol) demonstrated the highest binding affinity with the GABA-B receptor, followed by humulene and asiaticoside. These compounds exhibited stable interactions with key active site residues, including hydrogen bonding with Tyr250 and Trp278, which are essential for receptor activation and inhibitory neurotransmission.

Conclusion: The molecular docking results suggest that phytochemicals from Vani Vallarai Nei have the potential to modulate GABA-B receptor activity and may contribute to muscle relaxation. These findings support the traditional use of this Siddha formulation in managing neurological conditions and provide a scientific basis for further in vitro and in vivo validation.