Antifungal Evaluation and Molecular Docking Studies of Olea europaea Leaf Extract, Thymus vulgaris and Boswellia carteri Essential Oil as Prospective Fungal Inhibitor Candidates

Abstract

Background: The present study investigated the antifungal activity and mode of action of four Olea europaea leaf extracts, Thymus vulgaris essential oil (EO), and Boswellia carteri EO against Fusarium oxysporum. Methods:Fusarium oxysporum Lactucae was detected with the internal transcribed spacer (ITS) region. The chemical compositions of chloroform and dichloromethane extracts of O. europaea leaves and T. vulgaris 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 F. oxysporum proteins. Results: The nucleotide sequence of the F. oxysporum Lactucae isolate was deposited in GenBank with Accession No. MT249304.1. The T. vulgaris EO, chloroform, dichloromethane and ethanol efficiently inhibited the growth at concentrations of 75.5 and 37.75 mg/mL, whereas ethyl acetate, and B. carteri EO did not exhibit antifungal activity. The GC-MS analysis revealed that the major and most vital compounds of the T. vulgaris EO, chloroform, and dichloromethane were thymol, carvacrol, tetratriacontane, and palmitic acid. Moreover, molecular modeling revealed the activity of these compounds against F. oxysporum. Conclusions: Chloroform, dichloromethane and ethanol, olive leaf extract, and T. vulgaris EO showed a strong effect against F. oxysporum. 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.

Essential oil from Cymbopogon citratus exhibits “anti-aspergillosis” potential: in-silico molecular docking and in vitro studies

“…Docking analysis exhibited interaction of citral with C –terminal UDP-glucose binding domain. These results are in agreement with those of (Omar et al 2021 ; Biswal et al 2019 ) as they stated that molecular docking analyses were performed to clarify the antifungal effectiveness of the most active compounds of essential oil from Trachyaspermum ammi, Thymus vulgaris and Boswellia carteri against fungal enzymes. This study indicates that eucalyptus essential oil may be considered as the most important sources of antifungal compounds.…”

Targeting UDP-Glycosyltransferase, Glucosamine-6-Phosphate Synthase and Chitin Synthase by Using Bioactive 1,8 Cineole for “Aspergillosis” Fungal Disease Mutilating COVID-19 Patients: Insights from Molecular Docking, Pharmacokinetics and In-vitro Studies

“…The docking analysis exhibited interaction of 1,8 cineole with C -terminal UDP-glucose binding domain. These results are in agreement with those of [28,29] as they stated that molecular docking analyses were performed to clarify the antifungal effectiveness of the most active compounds of essential oil from Trachyaspermum ammi, Thymus vulgaris and Boswellia carteri against fungal enzymes. This study indicates that eucalyptus essential oil may be considered as the most important sources of antifungal compounds.…”

“…MLP is convenient property to rationalize numerous molecular ADME characteristics (for example: plasma-protein binding or membrane penetration). Analysis of 3D distribution of hydrophobicity on molecular surface is predominantly helpful when explaining differences are observed in ADME properties of molecules with the same Log P o/w [28][29][30][31]. The topological polar surface area (TPSA) value was 9.23 Å squared.…”

“…The topological polar surface area (TPSA) value was 9.23 Å squared. Topological polar surface area is a key predictor of drug transport properties such as nice permeability, bioavailability and intestinal absorption [28][29][30][31]. GI (Gastrointestinal tract absorption) of 1,8 cineole was high (Table 3).…”

Correction: Omar et al. Antifungal Evaluation and Molecular Docking Studies of Olea europaea Leaf Extract, Thymus vulgaris and Boswellia carteri Essential Oil as Prospective Fungal Inhibitor Candidates. Molecules 2021, 26, 6118

“…The authors of this paper [1] have agreed that they would like to add Nour El-Houda A. Reyad as a co-author, as she contributed to the results of the morphological characterization and provided the initial source of Fusarium oxysporum f. sp. lactucae.…”