In-silico Analysis of Terpenes From Mentha rotundifolia (L) As Human Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2) Inhibitors

Abstract

The Mentha genus includes several species such as Mentha rotundifolia L., which is widely distributed around the Mediterranean basin, America and in western Asia. The plant is recommended in folk medicine for the treatment of various diseases. It has also been used to discover biomolecules that have significant beneficial effects with fewer side effects. Mentha rotundifolia (L) leaves are potential as an antihypertensive cause of terpenes which contain in them. 36 different terpenes and terpenoids have been identified and selected from this plant. This study evaluated the mechanism of phytoconstituents from the above plant in the inhibition of angiotensin-converting enzyme-related carboxypeptidase (ACE2) with molecular docking. Selected ligands were docked on the receptor (PDB ID: 1R4L) using Auto Dock Vina and analysed by PyMol. 2D and 3D structures of compounds were drawn by the Chem Draw program. The standard drug that has been taken for the study, lisinopril, has shown a binding affinity of -7.8 Kcal/mol. Calacorene, one of the terpenes present in the plant, has interacted with Phe274, Asp367, Glu406, Thr445, Thr371 residues of protein and produced a docking score similar to that of the standard drug Lisinopril. In the light of the results obtained, the plant studied is promising as a source of natural hypotensive agent that can be further developed as a lead molecule.