Molecular docking studies of principal components and In vitro inhibitory activities of Rosmarinus officinalis essential oil against Aspergillus flavus, Aspergillus fumigatus and Mucor indicus

•Rosmarinus officinalis essential oils are rich in bioactives•Aspergillosis and Mucormycosis are major disease among COVID 19 patients•Riboflavin synthesis and cell wall synthesis enzymes could be drug targets•Docking and in vitro studies validated the potential of Rosmarinus officinalis Essential oil from Rosmarinus officinalis (REO) is endowed with innumerable pharmacological biological activities such as antibacterial, antioxidant, anti-inflammatory, anti-cancer, anti-diabetic, and immunostimulant hence used as complementary and traditional medicine worldwide. This study aimed at molecular docking studies of principal components and in vitro inhibitory activities of REO against Aspergillus flavus, Aspergillus fumigatus and Mucor indicus. This was followed by molecular docking of major bioactive compounds from REO against fungal enzymes involved in riboflavin synthesis pathway and cell wall synthesis as pertinent sites for drug designing against spp of the Aspergillus and Mucor genera. Finally, in vitro confirmation was conducted to determine the antifungal potential of REO using food poisoning technique. Drug-likeness and toxicity profile of REO components were also calculated. GC-FID analyses revealed the presence of diverse phytocomponents including cis-3-hexanol (18%), vertocitral C (16%), camphene (9%), α-pinene (8%), humulene oxide (7.6%), α-caryophyllene (6.6%), cumenol (4.4%), 1,8-cineole (4.1%), β-caryophyllene (3.8%) as major components in REO, hence used for docking analysis. For the most predominating phytochemicals present in the REO molecular docking analysis revealed active binding of all bioactive compounds to all targets involved in riboflavin synthesis pathway and cell wall synthesis fungal enzymes. All the ligands obeyed the LIPINSKY rule and exhibited adequate bioactivity. Wet-lab confirmation was achieved against three fungal strains Aspergillus fumigatus, Aspergillus flavus, and Mucor indicus. Wet lab results indicated that REO were able to inhibit fungal growth of these fungal spp, thus indicating its role as effective antifungal drug. These results support the fungicidal abilities of REO essential oil as potential substitutes for artificial antifungals. [Display omitted]