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

Hanaa Omar,Sheikha Alghannam,Nour El-Houda Reyad,Mohamed Sedeek,Soheir Abd El-Rahman

doi:10.3390/molecules26206118

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.

Highlights

Lactuca sativa (Lettuce) is one of the most commonly used crops in the leafy vegetable group, and it belongs to the family of Asteraceae [1]
Lettuce (F.O.L.) is the most important and common fungal pathogen in lettuce plants, and it causes wilting and yield reduction. It remains with a specific host; it increases the yellowing of the leaves and wilting, and it affects the vascular system of the lettuce plant [4]
Fusarium oxysporum is a huge complex of species of plant and human pathogens that attack a wide array of species in a host-specific manner

Summary

Introduction

Lactuca sativa (Lettuce) is one of the most commonly used crops in the leafy vegetable group, and it belongs to the family of Asteraceae [1]. Lettuce is susceptible to various diseases, such as viral and fungal infections, including powdery mildew, fungus, and bacterial wilt. In this respect, the search for potent and selective inhibitors has received particular attention because of the increase in antifungal resistance, which has become one of the greatest challenges for global health, food security, and development. Conclusions: Chloroform, dichloromethane and ethanol, olive leaf extract, and T. vulgaris EO showed a strong effect against F. oxysporum. This represents an appropriate natural source of biological compounds for use in healthcare. Homology modeling and docking analysis are the best analyses for clarifying the mechanisms of antifungal activity

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Conclusion