Molecular docking of various bioactive compounds from essential oil of Trachyaspermum ammi against the fungal enzyme Candidapepsin-1

The bioactive compounds from essential oil of Trachyaspermum ammi using gas chromatography–mass spectrometry 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 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 which were reported 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 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, and two-dimensional and three-dimensional interactions were studied.