Exploring the beneficial effect and therapeutic mechanism of phytochemicals present in Selenicereus undatus against Hypertension based on Molecular docking studies
Year: 2025
Type: article
Abstract: Aim: Hypertension is a common disease caused by high blood pressure increasing risks of heart and kidney problems. It involves overactivity of angiotensin converting enzyme which primarily raises blood pressure by narrowing blood vessels. Selenicereus undatus exhibits promising therapeutic potential against hypertension, attributed to its rich phytochemical profile including flavonoids, carotenoids, betalains and polyphenols. These compounds demonstrate antioxidative and Anti-inflammatory properties which mitigate oxidative stress — a key contributor to endothelial dysfunction and elevated blood pressure. Many studies reveal that Selenicereus undatus has the ability to improve lipid metabolism by reducing LDL cholesterol and triglycerides while enhancing HDL levels, indirectly supporting cardiovascular health. Materials and Methods: In this study 3 targets i.e. ACE receptor, AT1 receptor and Beta-Adrenergic receptor were selected on the basis of their mechanism of action in hypertension. The docking analysis was carried out by utilising PyRx 0.8 virtual screening and the visualization of protein-ligand interaction was investigated by utilising the BIOVIA Discovery Studio Visualizer. Results: Docking simulation of active compounds from Selenicereus undatus against the ACE receptor shows that Beta-carotene (-11.0 kcal / mole), Betanin (-10.2 kcal / mole) and Quercetin (-8.3 kcal / mole) have the highest binding affinity. In the characteristic binding to the AT1 receptor, Beta carotene (-9.2 kcal / mole), Betanin (-8.5 kcal / mole) and Tocopherol (-8.1 kcal / mole) showed highest binding affinity. Docking analysis of Beta-Adrenergic receptor showed impressive binding affinities of Beta-carotene (-9.0kcal / mole). Conclusion: On the basis of binding affinity and pharmacokinetic parameters our findings strongly support the potential use of phytoconstituents from Selenicereus undatus as a medicinal herb that might be taken in daily life to reduce high blood pressure. Further, additional research, i.e. in vitro and in vivo trials on the same constituents, is required to confirm our results and the clear picture of the mechanism of action by which the medicinal plant demonstrated their antihyperlipidemic effects. Keywords: Hypertension, Selenicereus undatus, Phytoconstituents, Molecular docking, ADMET, Drug likeness.
Authors: Umme Habiba, Prithwiraj Bhowmick, Rafika Khatun, Rounak Seal, Ivy Ghosh, Anirban Karmakar, Debdip Mandal
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4414257599