In-silico approach: predictive ADME/T properties and ACE inhibitory action of isolated compounds of Aspidopterys sps

Abstract

The current research study aimed to study Isolated phytocompounds of Aspidopterys sps (A. indica and A.cordata) by invitro antihypertensive activity, in-silico molecular docking, and ADME/T analysis. The preceding reports had revealed a fact of polyphenols and triterpenoids have an ability to control blood pressure by inhibition of Angiotensin converting enzyme (ACE). The isolated ligands Catechin, Isoorientin, Fisetin, and Ursolic acid (A , B, C and D) tested for ACE inhibition, docked with target Human Angiotensin-converting enzyme employing Autodock 4.2, drug-likeliness, physicochemical nature, toxicity prediction by Swiss ADME, ProTox tools available online. All phytoconstituents showed optimistic dose-responsive inhibition, Compounds exhibited magnificent IC50 (15.38 ± 0.53) μg/ml, B (20.21± 0.34 μg/ml), C (17.62 ± 0.78 μg/ml), D (23.98 ± 0.65 μg/ml), Captopril (15.86±0.32 μg/ml). Molecule A showed utmost binding energy (-7.3 K.cal/mol) significant alignment with target protein and good interactions compared to Captopril (-6.7) and Lisinopril (-7.38 K.cal/mol). Prediction of ADME/T and ligands showed good pharmacokinetic properties characterized by high absorption in the gastrointestinal tract, oral bioavailability, and minimal toxicity and high binding energies, so these bioactive compounds could be further explored as possible antihypertensive drugs.