Table 2.

MMPBSA profiling values of all five complexes. All energy components like Vander Walls forces, Coulomb, and H-bond are calculated and presented in this table

Contribution (kcal/mol)	25575299	1751157	1776037	1777791	95372568
∆Gbind	− 22.2	− 32.8	− 40.2	− 32.5	− 48.5
∆Gcoulomb	− 29.5	− 36.7	− 44.8	− 34.5	− 56.8
∆Gcovalent	0.7	0.8	3.7	1.0	6.5
∆GH-bond	− 1.5	− 2.4	− 4.7	− 0.7	− 7.5
∆Glipo	− 20.9	− 24.4	− 30.9	− 25.9	− 33.9
∆Gpacking	− 1.0	− 2.5	− 4.7	− 1.1	− 5.6
∆GGB	44.3	42.4	55.8	44.0	58.1
∆GvdW	− 20.9	− 24.4	− 33.5	− 31.4	− 37.5