Sulfachmi Elmi Safri, Sri Rahayu Lestari, Abdul Gofur
Hypertension is the most common risk factor in death. Hypertension is caused by an abnormal increase in the activity of the Renin-Angiotensin System (RES), where the irregular effects of RES activities are directly mediated by the Angiotensin Receptor I (ATR1). Single garlic is commonly used in society as an anti-hypertension herbal medicine. This study aims to predict the single garlic active compounds (Allium sativum) as an ATR1 blocker for hypertension drugs candidate through in-silico method. Docking was carried out by pyrx, visualization fixation result of ligands-protein was used pymol and discovery studio application. Web server pkCSM was used to predict ADMET. Data from software and web server are descriptively analysed and compared with Alzilsartan as a control drug. The research shows the bonding affinity value of propyl sulfide (-4.0), allyl methyl disulfide (-3.6), and allyl meriting (3.0) higher than Alzilsartan (-9.6). Propyl sulfide has the same amino acid residue with the control drug. Propyl sulfide has active sides and bonding affinity sides with azilsartan. The ADMET profile of compounds are good adsorption, good caco-2 absorption, fairly distribution volume, and it is neither inhibitors nor substrate of CYP3A4, low clearance value, and nontoxic. Thus, the single garlic active compound has the potential as an ATR1 blocker for drug candidate of hypertension. © 2023 American Institute of Physics Inc.. All rights reserved.
Biology Education, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Jl. Semarang No. 5, East Java, Malang, 65145, Indonesia