Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking

Table 4

Summary of docking results of ligands to the Mtb-RmlA model.

Compound Ethambutol	Free energy of binding (kcal/mol)	Docked energy (kcal/mol)	RMSD ()
EMB-1	−6.04	−8.88	0.13
EMB-2	−5.82	−8.66	0.54
EMB-3	−5.68	−8.37	0.61
EMB-4	−5.34	−8.02	0.75
EMB-5	−4.92	−7.73	0.98
EMB	−4.90	−7.69	1.54
Natural substrate (Glc-1-P)	−6.01	−8.85	0.19