Table 3. Binding free energies (Kcal/mol) of compound El-7a in Pose 1 and 2.

Simulationns	∆Evdw	∆Eele	∆Gpb	∆Gnp	∆Ggas	∆Gsolv	∆Gmmpbsa	T∆S	∆Gbinding
El-7a (Pose 1)	−41.28 ± 0.07	−43.35 ± 0.14	59.64 ± 0.12	−4.76 ± 0.003	−84.63 ± 0.14	54.89 ± 0.12	−29.74 ± 0.09	−23.26 ± 1.20	−6.48
El-7a (Pose 2)	−39.41 ± 0.06	−15.80 ± 0.13	34.80 ± 0.11	−5.22 ± 0.003	−55.21 ± 0.13	29.59 ± 0.11	−25.62 ± 0.07	−22.05 ± 1.2	−3.57