Antihypertensive Potential of Compounds Targeting Angiotensin-Converting Enzyme and L-Type Calcium Channels in Humans: a Molecular Docking Study
Keywords:
Hypertension, Orthosiphon stamineus, ACE inhibitor, Cav1.3, Molecular docking, In silicoAbstract
Hypertension is one of the major cardiovascular diseases, significantly contributing to global morbidity and mortality. Inhibition of Angiotensin-Converting Enzyme (ACE) and modulation of L-type calcium channels (Cav1.3) are two critical targets in antihypertensive therapy. This study aimed to explore the antihypertensive potential of bioactive compounds from Orthosiphon stamineus using an in silico approach, employing molecular docking against ACE (PDB ID: 7Q26) and Cav1.3 (PDB ID: 8E59), and evaluating their pharmacokinetic and toxicity profiles. Molecular docking was performed using AutoDock Vina within the PyRx software, with ligand–protein interactions analyzed using Biovia Discovery Studio Visualizer. ADMET properties were predicted using pkCSM. The results indicated that most compounds, particularly flavonoids such as sinensetin, eupatorin, and 3′-hydroxy-5,6,7,4′-tetramethoxyflavone, met drug-likeness criteria, exhibited high intestinal absorption, and demonstrated favorable safety profiles. Docking analysis revealed stable hydrogen bonds and hydrophobic interactions with key residues in both protein targets. Overall, these findings suggest that bioactive compounds from Orthosiphon stamineus have potential as antihypertensive candidates through ACE inhibition and Cav1.3 modulation. However, further in vitro and in vivo studies are required to confirm their efficacy and safety.
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