In vitro Aspergillosis and Mucormycosis inhibitory activity determination of essential oil of Melaleuca alternifolia: Insights from molecular docking of principal bioactive components, ADMET, PASS and wet lab validation

Abstract

Melaleuca alternifolia essential oil (TEO) is utilized as an alternative and traditional medicine all over the world because it has a wide range of pharmacological and biological properties, including anti-bacterial, antioxidant, anti-inflammatory, anti-cancer, anti-diabetic, and immune-stimulant properties. This study intends to identify numerous bioactive phytocomponents and profile the TEO's aromatic composition. In order to create drugs against aspergillosis and mucormycosis, significant bioactive components from TEO were molecularly docked to fungal enzymes implicated in the riboflavin manufacturing pathway and cell wall formation. The antifungal potential of TEO was finally determined by in vitro validation. The toxicity profile and drug-likeness of TEO's constituents were also determined. A molecular docking investigation of the majority of the predominant phytochemicals in Melaleuca alternifolia essential oil showed that all bioactive compounds are actively bound to all targets involved in the riboflavin production pathway and the creation of fungal enzymes' cell walls. Every single ligand followed the Lipinski criteria and had sufficient bioactivity. Three fungus strains, Aspergillus fumigatus, Aspergillus flavus, and Mucor indicus, were successful in obtaining wet-lab confirmation. According to wet lab studies, TEO is an effective anti-fungal medicine since it was able to stop the development of the fungi that cause aspergillosis and mucormycosis. These findings indicate TEO essential oil's potential to replace synthetic fungicides with its fungicidal properties.