Studi In Silico Senyawa Murbei Putih terhadap Reseptor Renin (3G6Z) sebagai Antihipertensi

Hypertension is one of the most prevalent non-communicable diseases globally and poses a risk of serious complications such as stroke, kidney failure, and coronary heart disease. One of the key therapeutic targets for hypertension is the renin enzyme, which initiates the activation of the renin–angiotensin–aldosterone system (RAAS) by cleaving angiotensinogen into angiotensin I. A therapeutic strategy to control hypertension involves directly inhibiting renin activity by targeting its active residues, ASP38 and ASP226, as seen in the drug aliskiren. However, long-term use of aliskiren may lead to adverse effects, prompting the need for natural alternatives. This study aims to evaluate the potential of active compounds from mulberry leaves (Morus alba L.) as natural renin inhibitors using an In Silico approach. The methods applied include compound screening using Lipinski’s Rule of Five, ADME/Tox prediction for pharmacokinetic profiling, pharmacophore validation, and molecular docking against the renin protein (PDB ID: 3G6Z). Out of 21 compounds analyzed, 13 met Lipinski’s criteria and showed good pharmacokinetic characteristics. Docking results revealed that five compounds could interact with the active site residues of renin, with mulberrofuran A showing the strongest activity, having a binding energy of -10.09 kcal/mol and an inhibition constant (Ki) of 0.04017 µM—better than aliskiren. Based on these findings, mulberrofuran A shows potential as a natural renin inhibitor and a promising phytopharmaceutical candidate for safer antihypertensive therapy.