Abstract

IN SILICO MOLECULAR DOCKING STUDY OF PHYTOCONSTITUENTS OF BACOPA MONNIERI AGAINST GABA-A RECEPTOR FOR POTENTIAL ANXIOLYTIC ACTIVITY

Pushpraj Singh Chouhan, Muskan Tomar*, Manoj Goyal

ABSTRACT

Anxiety disorders are among the most prevalent neuropsychiatric conditions worldwide and are closely associated with dysfunction of the gamma-aminobutyric acid (GABA) neurotransmitter system. The GABA-A receptor plays a crucial role in regulating neuronal excitability and emotional responses, making it an important therapeutic target for anxiolytic drug development. Bacopa monnieri, a well-known medicinal plant in traditional medicine, possesses several neuroprotective and anxiolytic properties attributed to its diverse phytoconstituents. The present study aimed to evaluate the interaction of selected phytoconstituents of Bacopa monnieri with the GABA-A receptor using molecular docking analysis. The three-dimensional structure of the human GABA-A receptor (PDB ID: 6HUO) was retrieved from the Protein Data Bank and prepared for docking studies. Major phytoconstituents including Bacoside A, Bacoside I, BacosideII, and Luteolin were selected as ligands, while diazepam was used as the standard reference drug. Molecular docking simulations were performed using Molegro Virtual Docker to predict binding affinity and interaction patterns within the receptor binding site. The docking results revealed that several phytoconstituents exhibited strong binding affinity towards the GABA-A receptor. Among the tested compounds, Bacoside II and Bacoside I demonstrated favorable MolDock scores and significant interactions with key amino acid residues in the active binding cavity. These findings suggest that phytoconstituents of Bacopa monnieri may interact effectively with the GABAergic system and could contribute to its anxiolytic activity. The study highlights the potential of plant-derived compounds as natural therapeutic candidates for the management of anxiety disorders; however, further experimental validation through in vitro and in vivo studies is required to confirm these computational findings.

Keywords: Bacopa monnieri, Molecular Docking, GABA-A Receptor, Anxiety Disorder, Phytoconstituents, Anxiolytic Activity.