In vivo and in silico Antifungal Activity of Cinnamon Leaf Oil and Lemongrass Oil containing Chitosan Microcapsules against Aspergillus flavus

Abstract

This study aimed to examine the potentiality of microencapsulated cinnamon leaf oil (CNO-CS-MCs) and lemongrass oil (LGO-CS-MCs) as natural fungicides against Aspergillus flavus. Oil encapsulated microcapsules were synthesized using ionotropic gelation method. Cinnamon leaf oil (CNO) and lemongrass oil (LGO) were characterized using GC-MS. A. flavus was isolated and identified using DNA sequencing. The minimum inhibitory and minimum lethal doses of oil-loaded microcapsules against A. flavus were evaluated under in vivo conditions and the results were further confirmed by in silico analysis. The major constituents of CNO and LGO were eugenol and citral, respectively. The minimum inhibitory doses of CNO-CS-MCs and LGO-CS-MCs were 5 mg and 7.5 mg, respectively. The minimum lethal dose of CNO-CS-MCs was 12.5 mg. As CNO showed considerably high antifungal activity than LGO, Computational investigations were carried out on the action of CNO against A. flavus. The highest protein-ligand interaction was observed for squalene epoxidase (SQ)-benzyl benzoate (BEN) complex with the binding energy of -7.70 kcal/mol. Molecular dynamics simulations were performed on SQ-BEN complex for 10 ns using CHARMM36 force field. The Rg, RMSD and RMSF results indicated the stabilization of the SQ-BEN complex throughout the simulation time.