Structure-Based Molecular Docking of Vitex negundo Phytoconstituents Targeting ACE and HMG-CoA Reductase: Implications for Dual Cardiovascular Therapy

The development of multi-target treatment approaches is necessary since cardiovascular illnesses continue to be a major cause of death worldwide. This study evaluated the dual inhibitory potential of Vitex negundo phytoconstituents against angiotensin-converting enzyme (ACE) and HMG-CoA reductase (HMGR) using molecular docking. AutoDock Vina was used to perform docking analyses on the crystal structures of ACE (PDB ID: 1O86) and HMGR (PDB ID: 1DQ8). Common antihypertensive and antihyperlipidemic drugs were included for comparative analysis. Ursolic acid demonstrated the strongest dual-target binding affinity among the evaluated phytoconstituents, while vitexin and isovitexin showed notable affinity for ACE and negundoside and castisin showed comparatively stronger affinity for HMG-CoA reductase. The findings suggest the potential of Vitex negundo phytoconstituents as multi-target cardiovascular therapeutic candidates, although further experimental validation and molecular dynamics studies are required.