*Corresponding Author: Dr. Akshada A. Koparde, Associate Professor, Department of Pharmaceutical Chemistry, Krishna Institute of Pharmacy, Krishna Vishwa Vidyapeeth (Deemed to be University), Karad, Maharashtra, India - 415539. Email: akshadakakade@gmail.com
Hypertension is an issue of global public health that affects over 1.28 billion adults worldwide, with reports of 220 million in India alone, as reported by the World Health Organization (World Health Organization, 2021). It is a primary player in the development of cardiovascular diseases, stroke, and kidney failure. Allium sativum (garlic) is a commonly used medicinal plant that for years has been known for its blood pressure-lowering and heart-protective actions. This research utilized an in-silico method to analyse the possible antihypertensive effects of bioactive compounds extracted from Allium sativum, such as allicin, apigenin, ascorbic acid, caffeic acid, rutin, quercetin, and oleanolic acid. The phytoconstituents' 3D structures were obtained from the PubChem database. Relevant to the disease, target proteins interfacing with hypertension were found using the Therapeutic Target Database, and two pertinent receptors were chosen: angiotensin-converting enzyme (PDB ID: 1XOZ) and neprilysin (PDB ID: 6G3Q).
Molecular docking analysis was conducted with the aid of the software MolSoft ICM, employing a blind docking method for binding affinity estimation. For receptor 1XOZ, apigenin had the highest binding score of all three competitors at -26.01 kcal/mol, followed by caffeic acid and quercetin at -24.81 and -19.22 kcal/mol, respectively. For receptor 6G3Q, rutin had the highest binding affinity at -17.28 kcal/mol, followed by apigenin and caffeic acid at -16.72 and -14.96 kcal/mol, respectively. Considering the data about Allium sativum phytoconstituents, it seems that observable in silico interactions primarily derive from the presence of apigenin and caffeic acid. This study reinforces the notion that compounds from garlic are useful in managing hypertension and underscores the need for additional studies in vitro and in vivo.
Keywords: Allium sativum, Hypertension, Angiotensin-converting enzyme (1XOZ), Neprilysin (6G3Q), MolSoft ICM, Quercetin.
How to cite this article: Koparde AA, Mahadik SR. In silico screening of bioactive compounds derived from Allium sativum against hypertension. Int J Drug Deliv Technol. 2026;16(7s): 462-469; DOI: 10.25258/ijddt.16.7s.50
Source of support: Nil.
Conflict of interest: None