Targeting Shikimate Kinase Pathway of Acinetobacter baumannii: A Structure-Based Computational Approach to Identify Antibacterial Compounds

Table 5

Postsimulation binding-free calculation (MM-GBSA).

Name of complex	MM-GBSA (kcal·mol^−1)
	ΔGbind	ΔGbind range
Shikimate kinase_CHEMBL1237 complex	−47.50 ± 16.33	−63.83 to −31.19
Shikimate kinase_CHEMBL1237119 complex	−48.60 ± 14.39	−62.99 to −34.21
Shikimate kinase_CHEMBL2018096 complex	−32.55 ± 22.29	−54.84 to −10.27
Shikimate kinase_CHEMBL3916717 complex	−42.13 ± 10.01	−52.14 to −33.13
Shikimate kinase_Doxycycline complex	−33.50 ± 3.10	−36.61 to −30.40