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Besides, energy dissociation component analysis revealed the contribution of ΔG Bind Coulomb (Coulomb energy) and Δ G Bind vdW (Van der Waals interaction energy) to the stability of the complex while ΔG Bind Covalent (Covalent energy) and ΔG Bind Solv GB (Generalized Born electrostatic solvation energy) tends to separate the interacting receptor and ligand in both the docked complexes and during MD simulation (Table S3, Fig