In silico evaluation of Mimosa pudica's bioactive compounds as angiotensin-converting enzyme (ACE) inhibitors for hypertension

Hypertension is a major cause of death globally. Angiotensin-converting enzyme (ACE) inhibitors are used to treat hypertension; however, the ACE inhibitors that are available on the market are expensive, which creates an economic toll on patients, especially in the Philippines. A potential solution is to explore cost-effective alternatives, such as Mimosa pudica, because it contains antihypertensive properties. This study aims to evaluate the effectiveness of the bioactive compounds isolated from Mimosa pudica in inhibiting ACE by looking at their binding interactions through molecular docking. A total of 28 bioactive compounds from Mimosa pudica and 3 known ACE inhibitors were docked to ACE through AutoDock 4.2.6, using standardized parameters ensuring replication across different computers, and visualized with BIOVIA. The bioavailability of the compounds was predicted using SwissADME and evaluated through adherence to Lipinski’s rule of five, while the ADMET properties were predicted through pkCSM. The results showed that 13 bioactive compounds, with apigenin-7-D-gluocoside and β-sitosterol topping the list, have stronger binding affinities than all three known ACE inhibitors, adhered to Lipinski’s rule of five, and passed the ADMET criteria. The binding interaction between bioactive compounds from Mimosa pudica and ACE showed the presence of strong hydrogen and π-alkyl bonds at the active sites of the enzyme, particularly with the amino acid residues Ala354, Gln281, His353, Val380, Phe512, and His513. These suggest that these bioactive compounds of Mimosa pudica could be further evaluated as ACE inhibitors, which can help in addressing the current problem of expensive and inaccessible hypertension treatments.