Integrating Network Pharmacology and Molecular Docking Techniques to Uncover the Repurposing Mechanism of Budipine for Hypertensive Disease Treatment

Abstract

ABSTRACT Context: Hypertension, a prevalent cardiovascular condition characterized by elevated systemic arterial pressure, presents a significant global health challenge. Despite various therapeutic interventions, comprehending the intricate molecular mechanisms behind hypertension and devising effective treatments remains an ongoing objective. Aim: This study employs network pharmacology and molecular docking to investigate the potential repurposing of budipine, a dopamine facilitator used in parkinsonism treatment, for addressing hypertension. Materials and Methods: The in-silico tools like network analysis, molecular docking, pivotal nodes, pathways, and binding affinity, molecular interaction linked to hypertensive disease proteins, unveiling potential therapeutic targets and modes of action. In this study, five potential targets (OPRK1, ‘OPRD1, ‘OPRM1, ‘HSD11B2, and PIK3R1) and PDB (6b73) were involved in the management of hypertensive disease. Results: Molecular docking was utilized to affirm the efficacy of budipine; binding affinity and interactions between budipine and the OPRK1 target (PDB ID: 6b73) were noteworthy, registering a robust binding energy of −7.8 Kcal/mol. In comparison, the standard ligands, enalapril and diltiazem, exhibited binding energies of −7.7 Kcal/mol and −6.3 Kcal/mol, respectively. These findings underscore the potent binding capabilities of budipine with the OPRK1 target, suggesting its potential efficacy in addressing hypertensive diseases through modulation of the OPRK1 pathway. Conclusion: To sum up, this study highlights the usefulness of network pharmacology and molecular docking for investigating how drugs, like budipine, work to treat high blood pressure. The comprehensive method used in this study provides a better grasp of hypertension and lays the groundwork for developing a precise and efficient treatment.