Table 3.

The energy component of 3CLp-Nelfinavir and 3CLp-ZINC31157475 complexes was calculated by MM-PBSA

3CLp- ZINC31157475	3CLp-Nelfinavir	Energy (kcal mol -1 )
-177.32 ± 58.11	-13.28 ± 42.88	∆Evdw a
-61.61 ± 21.36	-39.19 ± 40.22	∆Eelect b
179.15 ± 52.88	38.32 ± 55.66	∆Esolv c
-28.25 ± 6.25	-5.39 ± 5.38	∆ESASA d
-88.03 ± 29.84	-19.54 ± 37.80	∆Gbinding

^avan der Waal energy.

^bElectrostatic energy.

^cPolar solvation energy.

^dSolvent-accessible surface area energy.