Single bulb garlic organosulfur compounds in inhibiting angiotensin-converting enzyme (ACE) as hypertension therapeutic strategies: An in silico study

Abstract

Hypertension, a circulatory disturbance signed by high blood pressure levels, had become the leading cause of death worldwide. One way to maintain blood pressure levels is by inhibiting Angiotensin-Converting Enzyme (ACE), which functions in converting angiotensin I to be angiotensin II. Reducing angiotensin II level prevents the vasoconstrictive effect and causes vasodilation so that blood pressure can be stable. ACE inhibition with certain herbal compounds is the main target of hypertension treatment. This study aimed to predict organosulfur compounds from single bulb garlic to inhibit ACE through molecular docking. The docking simulation was done with Pyrx and visualized with Pymol and Discovery Studio software. The results showed that the binding affinity of three single bulb garlic organosulfur compounds consisting of thiamine (-6.7 kcal/mol); allithiamine (-6.5 kcal/mol); and 3.5 diethyl 2.4 trithiolane (-5.7 kcal/mol), lower than that of captopril (-5.5 kcal/mol). Organosulfur compounds had more stable bonds than the control based on the chemical bond type. The types of bonds formed consisted of hydrogen bonds, pi-alkyl bonds, carbon-hydrogen bonds, and pi-sulfur bonds. ADMET test results showed that the organosulfur compounds were well absorbed by the digestive system, well distributed, and the three compounds did not cause toxicity to the liver. This study's decision was the three single bulb garlic organosulfur compounds could be recommended as oral drug candidates for hypertension medication and could be further proven through in vitro and in vivo studies.