Table 3.

Results from the molecular docking studies and MM-GBSA calculations.

Ligand	Dock Score	MM-GBSA (ΔG Kcal/mol)	Standard Deviation
A1	−7.90	−51.58	±2.28
A2	−11.50	−30.38	±3.55
A3	−7.50	−34.96	±1.65
A4	−6.60	−44.57	±7.41
A5	−10.30	−30.54	±1.54
A6	−6.80	−36.27	±1.78
Co-crystal	−9.46	−21.78	±5.65
DB05154	−9.31	−28.34	±3.59