ABSTRACT
The bioactive compounds from essential oil of Trachyaspermum ammi using gas chromatography–mass spectrometryand their inhibition potential against the enzyme Candidapepsin-1 were studied. The research work focuses on themolecular simulation of bioactive compounds against the enzyme that acts as a potential drug target and support thedrug discovery process. Candidapepsin-1 has been reported to be the cause for biofilm formation, superficial skininfections, and oral infections. Fifteen active compounds and their interactions with Candidapepsin-1 were studiedin this research work. The compounds satisfied Lipinski’s rule of five in order to be used as an oral drug. ADMETproperties of the compounds used to determine pharmacodynamic and pharmacokinetic properties which werereported in the study. The compounds were docked against the enzyme with the help of AutoDock 4.2.6 software.Ligustilide has the lowest free binding energy of −5.75 kcal/mol against the Candidapepsin-1 with three hydrogenbond interactions at Ile 223, Tyr 225, and Thr 222 at the active site of the enzyme followed by cedrane with −5.20kcal/mol. The hydrogen bond interactions, Vander Waals interactions, and two-dimensional and three-dimensionalinteractions were studied.