In Silico Identification of Antihypertensive Phytoconstituents in Terminalia arjuna via Molecular Docking, MD Simulation, and DFT Analysis

Key Points

• The aim is to identify antihypertensive compounds in Terminalia arjuna using in silico methods.
• Performed molecular docking to assess binding efficiency with the 2X96 receptor.
• Conducted molecular dynamics (MD) simulations for stability analysis.
• Utilized density functional theory (DFT) for electronic property assessment.
• Ellagic acid demonstrated the highest binding efficiency to the 2X96 receptor.
• Findings suggest significant antihypertensive potential for ellagic acid.