Table 4. Binding free energies (Kcal/mol) of compound 2 in Poses 1, 2, 3 and 4.

Compound 2	∆Evdw	∆Eele	∆Gpb	∆Gnp	∆Ggas	∆Gsolv	∆Gmmpbsa	T∆S	∆Gbinding
Pose 1	−47.77 ± 0.09	−15.62 ± 0.09	37.41 ± 0.13	−5.43 ± 0.005	−63.39 ± 0.12	31.98 ± 0.13	−31.41 ± 0.11	−21.45 ± 1.46	−9.96
Pose 2	−48.05 ± 0.06	−14.50 ± 0.07	37.51 ± 0.09	−5.54 ± 0.003	−62.55 ± 0.08	31.97 ± 0.09	−30.58 ± 0.09	−22.07 ± 1.08	−8.51
Pose 3	−45.47 ± 0.10	−21.28 ± 0.08	42.98 ± 0.18	−5.56 ± 0.004	−66.75 ± 0.15	37.41 ± 0.18	−29.34 ± 0.10	−21.79 ± 1.24	−7.55
Pose 4	−48.22 ± 0.07	−11.89 ± 0.07	32.33 ± 0.08	−5.34 ± 0.005	−60.11 ± 0.09	26.99 ± 0.08	−33.13 ± 0.08	−23.55 ± 1.05	−9.58