Exploring the antihypertensive potential of natural compounds from <i>Zygophyllum sp</i> plant: An <i>in-silico</i> investigation of ACE inhibition

Abstract Hypertension, a major contributor to global mortality, requires comprehensive management including lifestyle changes and medication. This study explores the potential of natural compounds from Zygophyllum sp as Angiotensin-converting enzyme (ACE) inhibitors, a key class of antihypertensive drugs. Using molecular docking methodology, we investigated the inhibitory effects of these compounds on the ACE enzyme (PDB: 1UZF). Our work demonstrated that several molecules exhibited promising binding scores compared to established reference ligands, suggesting potential ACE-inhibiting properties. Myristic acid showed the most favorable score (-9.2454 kcal/mol), surpassing conventional reference drugs. Geranyllinalool, Pseudophytol, Methyl linoleate and Phytol also demonstrated superior scores. 1-Octadecene and linoleic acid outperformed captopril and aligned closely with other reference ligand scores. The computational scores, largely exceeding those of established drugs, indicate strong affinities between Zygophyllum sp ’ s chemical constituents and the ACE enzyme. This suggests potential antihypertensive properties of the plant and its bioactive components, supporting its traditional use as an antihypertensive remedy. The notable efficacy scores of select known therapeutic agents further validate this potential. However, additional in-vitro and in-vivo investigations are necessary to robustly establish the ACE-inhibitory capability of Zygophyllum sp compounds. This study provides a foundation for further research into natural antihypertensive treatments, potentially offering new avenues for managing this widespread health concern.