Antifungal Evaluation and Molecular Docking Studies of Leaf Extract, and Essential Oil as Prospective Fungal Inhibitor Candidates.

The present study investigated the antifungal activity and mode of action of four leaf extracts, essential oil (EO), and EO against . was detected with the internal transcribed spacer (ITS) region. The chemical compositions of chloroform and dichloromethane extracts of leaves and EO were analyzed using GC-MS analysis. In addition, a molecular docking analysis was used to identify the expected ligands of these extracts against eleven proteins. The nucleotide sequence of the Lactucae isolate was deposited in GenBank with Accession No. MT249304.1. The EO, chloroform, dichloromethane and ethanol efficiently inhibited the growth at concentrations of 75.5 and 37.75 mg/mL, whereas ethyl acetate, and EO did not exhibit antifungal activity. The GC-MS analysis revealed that the major and most vital compounds of the EO, chloroform, and dichloromethane were thymol, carvacrol, tetratriacontane, and palmitic acid. Moreover, molecular modeling revealed the activity of these compounds against . Chloroform, dichloromethane and ethanol, olive leaf extract, and EO showed a strong effect against . Consequently, this represents an appropriate natural source of biological compounds for use in healthcare. In addition, homology modeling and docking analysis are the best analyses for clarifying the mechanisms of antifungal activity.