Abstract

The bioactive compounds from essential oil of Trachyaspermum ammi using GC-MS and their inhibition potential against the enzyme Candidapepsin-1 were studied. The research work focuses on the molecular simulation of bioactive compounds against the enzyme that acts as a potential drug target and support the drug discovery process. Candidapepsin-1 has been reported to be the cause for biofilm formation, superficial skin infections, and oral infections. Fifteen active compounds and their interactions with Candidapepsin-1 were studied in this research work. The compounds also satisfied Lipinski’s rule of five in order to be used as an oral drug. ADMET properties of the compounds used to determine pharmacodynamic and pharmacokinetic properties were reported in the study. The compounds were docked against the enzyme with the help of AutoDock 4.2.6 software. Ligustilide has the highest lowest free binding energy of -5.75 Kcal/mol against the Candidapepsin-1 with three hydrogen bond interactions at Ile 223, Tyr 225, and Thr 222 at the active site of the enzyme followed by cedrane with -5.20 Kcal/mol. The hydrogen bond interactions, Vander Waals interactions, 2-dimensional and 3-dimensional interactions were studied.

Key words: Trachyaspermum ammi, Candidapepsin-1, Lipinski, molecular simulation, drug targets