In silico Investigation of the Bioactive Component of Zingiber Officinale (GINGER) as a Potential Inhibitor of Angotensin-Converting Enzyme (ACE) in Hypertension

Abstract

Hypertension is a long-term medical condition in which the blood pressure in the arteries is persistently elevated. Hypertension is a primary risk factor for a number of chronic health conditions and the major cause of premature death worldwide. Several new target and diseases pathway are emerging one of such is the Angiotensin Converting Enzymes (ACE), which is a central component of the renin–angiotensin system (RAS), which controls blood pressure by regulating the volume of fluids in the body. It converts the hormone angiotensin I to the active vasoconstrictor angiotensin II. Therefore, ACE indirectly increases blood pressure by causing blood vessels to constrict. This study explored the anti-hypertensive potential of the bioactive compounds found in Zingiber Officinale. In the study, 122 natural compounds obtained from literature were used for molecular docking against the ACE receptor target using the Python Prescription (PyRx) 0.8 software. An arbitrary score ≤ -7.3 kcal/mol was chosen as a cut-off value. 21 compounds were obtained after cutoffs which were further screened using Lipinkis, Ghose, and Verber rule regarding Rotatable bond (RB), TPSA, Saturation, Molar Refractivity (MR), and PAIN alert, resulting in 15 compounds. Pharmacokinetic screening (ADMET and bioactivity) was carried out on the compounds, and it was discovered that 5 compounds (Zenimbone, Delta Cadinene, Beta-Eudesmol, and Alpha Eudesmol and Ledol) are good drug candidates and have an effect on the protein (ACE) and have high potency to reduce hypertension.