Evaluation of Diuretic Property of Argemone mexicana along with Molecular Docking Study

Abstract

Background: Argemone mexicana L. (A. mexicana) has traditionally been used to treat hypertension, urinary issues, and constipation. In this study, we assessed the diuretic activity of the ethanolic crude extract of A. mexicana. Methods: Phytochemical tests were conducted using standard reagents and methods widely accepted in the field. The diuretic test was performed in metabolic cages using a mouse model, with furosemide (5 mg/kg) as the standard drug. Molecular docking was carried out in PyRx using Autodock Vina 4.2. To assess the stability of the protein-ligand complexes formed during docking, we conducted molecular dynamics (MD) simulations for the β-amyrin-6PZT protein complex and the furosemide-6PZT protein complex. Various parameters, including RMSD, RMSF, Rg, SASA, and hydrogen bonds, were calculated for all protein-ligand complexes. Results: Phytochemical screening revealed the presence of alkaloids, flavonoids, glycosides, steroids, terpenoids, saponins, and tannins in the crude extract. The crude extract exhibited significant (p < 0.05) diuretic activity compared to the control group. Furthermore, we detected the presence of electrolytes (Na+, K+, and Cl-) in the urine of mice treated with the crude extract. In the molecular docking study, among the eighteen compounds studied, β-amyrin displayed superior diuretic potential. The results of the molecular dynamics simulation for the β-amyrin-6PZT protein complex indicated good stability, comparable to the reference drug, furosemide. Conclusion: The crude extract of A. mexicana demonstrates significant diuretic effects that could be valuable for edema treatment. The findings from the molecular docking and molecular dynamics simulations suggest the potential for further research in developing a novel drug.