Fig 1.
The overview of the entire study.
Table 1.
The QSAR analysis of the selected fungal metabolites by ChemDes server.
Table 2.
The docking scores and intermolecular interaction of the AChE-ligand, and BuChE-ligand complexes.
Fig 2.
Post-docking analysis of the fungal metabolites and receptor proteins.
The intermolecular interactions of the AChE_Fumitremorgin C. (a), BuChE_Fumitremorgin C (b), AChE_Hericenone J (c), BChE_Hericenone J (d), AChE_Lovastatin (e), and BuChE_Lovastatin (f) are depicted in ribbon view, where the fungal metabolites are shown in stick view, and the intermolecular interactions are depicted in 2D view.
Table 3.
The RMSD, RMSF, ROG, and SASA analysis of the AChE-ligand and BuChE-ligand complexes.
Fig 3.
The RMSD analysis of the AChE-ligand.
(a) and BuChE-ligand (b) complexes.
Fig 4.
The RMSF analysis of the AChE-ligand.
(a) and BuChE-ligand (b) complexes.
Fig 5.
The radius of gyration analysis of the AChE-ligand.
(a) and BuChE-ligand (b) complexes.
Fig 6.
The SASA analysis of the AChE-ligand.
(a) and BuChE-ligand (b) complexes.
Fig 7.
The hydrogen bond analysis of the AChE_Fumitremorgin C.
(a), AChE_Hericenone J (b), AChE_Lovastatin (c), BuChE_Fumitremorgin C (d), BuChE_Hericenone J (e), and BuChE_Lovastatin (f).
Fig 8.
The hydrogen bond analysis of the AChE_Fumitremorgin C.
(a-e), AChE_Hericenone J (g-j), AChE_Lovastatin (i-o) complexes at different simulation trajectories including 1 ns, 25 ns, 50 ns, 75 ns, and 100 ns.
Fig 9.
The hydrogen bond analysis of the BuChE_Fumitremorgin C.
(a-e), BuChE_Hericenone J (g-j), BuChE_Lovastatin (i-o) complexes at different simulation trajectories including 1 ns, 25 ns, 50 ns, 75 ns, and 100 ns.
Table 4.
The MMPBSA including ΔVDWAALS, ΔEEL, ΔEGB, ΔESURF, ΔGGAS, and ΔGSOLV analysis of the the AChE-ligand and BuChE-ligand complexes.
Fig 10.
The principal component analysis of the AChE-ligand.
(a) and BuChE-ligand (b) complexes.
Fig 11.
The Gibbs free energy analysis of the AChE_Fumitremorgin C.
(a), AChE_Hericenone J (b), AChE_Lovastatin (c), BuChE_Fumitremorgin C (d), BuChE_Hericenone J (e), and BuChE_Lovastatin (f) complexes.