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Biologically active compounds extracted from plants, such as essential oils (EOs) have offered a promising alternative to control phytopathogens in the food industries. The present study describes the chemical composition and the antifungal activity of the EO of  Ballota hirsuta  aerial parts for the first time. Forty-three constituents were identified by gas chromatography (GC-FID and GC-MS), which the main ones are germacrene-D (16%), Z-phytol (7.7%), α-cadinol (7.3%) and carvacrol (6.7%). The EO's antifungal activity against two pathogenic fungi of apples, such as  Botrytis cinerea  and  Penicillium expansum , was evaluated  in vitro  using poisoned food (PF) and volatile assay (VA) techniques. The minimum inhibitory concentration (MIC) of this oil was 2000 ppm against the two isolates tested when using PF technique, while, using the VA assay, the MICs were 1000 and 2000 ppm for  B. cinerea  and  P. expansum , respectively. The production of fungal spores was completely inhibited at 1000 ppm for  B. cinerea  using the VA test and at 2000 ppm for both phytopathogens when using the PF technique. In addition, a molecular docking study was performed to predict the inhibitory activities of the main bioactive compounds of EO against the biosynthesis of 14 alpha-sterol demethylase enzymes (PDB ID: 1EA1). The docked complexes were tested to check their stability by a 50 ns molecular dynamics simulation.

journal of biologically active products from nature

Chemical Composition,  in vitro  Antifungal Activity, Molecular Docking and Molecular Dynamics Simulation Studies of the Essential Oil of  Ballota hirsuta