Efficacy of methanolic extract of Zingiber officinale against seed-born fungi

Abstract

This study is focused on determining the efficacy of natural compounds present in Zingiber officinale methanolic plant extraction in controlling seed-born fungal pathogens Aspergillus flavus and Rhizopus oryzae. The maximum percentage inhibition of 94.01% and 90.43% was reported against. A. flavus and R. oryzae respectively for the crude extract in the poison food agar method. These results were further confirmed by computational investigation. [4]-gingerol, [6]-gingerol, [8]-gingerol, [10]-gingerol, and [6]-dehydroginger phytochemicals identified in the extract were docked to the active sites in chitin synthase from A. flavus and squalene epoxidase from A. flavus and R.oryzae, and to the RNA dependent RNA polymerase (RdRp) enzyme from R. oryzae. The highest binding energy (BE) (-8.12 kcal/mol) was noticed between the interactions of squalene epoxidase and [6]-dehydroginger, and this complex was subjected to Molecular Dynamic (MD) analysis. MD simulations were performed on protein-ligand complexes for 10 ns using CHARMM36 force field. The mean radius of gyration (Rg), root mean square deviation (RMSD), and root mean square fluctuation (RMSF) were calculated and hydrogen bond analysis (HBA) was also performed. Rg and RMSD results indicated the stability of the protein-ligand complex throughout the simulation time.