In Silico Molecular Docking Studies on the Phytochemicals of Capparis zeylanica Linn. for Anti-Hypertensive Activity

Abstract

The present study investigated the phytochemical constituents of the leaves of Capparis zeylanica Linn. and evaluated selected constituents for their potential anti-hypertensive activity using an in silico molecular docking approach. The leaves were shade-dried, powdered and subjected to successive Soxhlet extraction using chloroform, ethyl acetate, ethanol and distilled water. Preliminary phytochemical screening indicated the presence of alkaloids in all extracts, while phenolic compounds, flavonoids, cardiac glycosides, saponins and triterpenoids were detected particularly in the ethyl acetate extract. GC-MS analysis of the ethyl acetate extract identified several phytochemical constituents, including pinolenic acid, salicylic acid, 2,4-dihydroxybenzaldehyde and 2,4-diamino-5-butyl-8-hydroxy-5H-chromeno[2,3-b]pyridine3-carbonitrile. These compounds, together with captopril as the standard, were evaluated against angiotensin-converting enzyme (PDB ID: 1J37) using AutoDock Vina through the Chimera platform. The docking scores were −6.7 kcal/mol for pinolenic acid, −6.4 kcal/mol for salicylic acid, −6.0 kcal/mol for 2,4-dihydroxybenzaldehyde and −8.8 kcal/mol for 2,4diamino-5-butyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile, compared with −6.0 kcal/mol for captopril. The docking results indicate that the selected phytochemicals can interact with the ACE target and provide a in silico data for further investigation of the anti-hypertensive potential of C. zeylanica.