Table 1.
The docking results from pyrx showing biniding affinity and root mean square deviation.
Fig 1.
Presenting the targeted viral protein (5H6V) of Zika virus, The 2D structure of ligand with its Pubchem ID and 3D structure of targeted ligand (Dipeptide inhibitor).
Fig 2.
Illustration of the binding residues of docked complex of targeted protein of Zika virus and dipeptide inhibitor.
Fig 3.
Binding residues of Zika virus protein and dipeptide inhibitor: (A) 3D protein-ligand complex, (B) Ligand and interacting residues with bond distances and types.
Fig 4.
The changes for simulation have been shown at different nanoseconds.
Fig 5.
The graphical representation of ZIKV protease and Tolmetin complex RMSD at 100ns.
The maximum RMSD (Å) velocity of 2.65 has been observed at 32.94ns.
Fig 6.
RMSF of Tolmetin complex at 100ns.
The ideal RMSD (Å) has been observed of maximum velocity at 3.88Å.
Fig 7.
Radius of gyration (Rg) of ZINC000000002191-5H6V.
Fig 8.
For Tolmetin (ZINC000000002191) as a potent ZIKV protease (5H6V) inhibitor: (A) Radius of gyration and (B) Principal Component Analysis (PCA).
Table 2.
Presenting the free binding energies using MMGBSA and MMPBSA.