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Table 1 Values of docking scores, MM/GBSA, Van Der Waal potentials (VDW), electrostatic potentials (ELE), polar solvation free energies (from Generalised Born (GB) model prediction), and nonpolar contribution to the solvation (SA) free energies (from empirical model calculation) of the docked complexes

From: In silico prediction of the action of bromelain on PI3K/Akt signalling pathway to arrest nasopharyngeal cancer oncogenesis by targeting phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha protein

Receptor

Cluster size

ClusPro Score

MM-GBSA total BFE

(kcal/mol)

VDW

ELE

GB

(kcal/mol)

SA

(kcal/mol)

Centre

Lowest energy

(KJ/mol)

EGFR

74

-603.1

-718.6

-73.16

-79.25

-365.64

383.45

-11.72

mTOR

142

-697.0

-768.9

-71.18

-82.52

-595.35

618.22

-11.53

BCL2

104

-630.0

-953.5

-57.48

-95.19

-482.25

531.37

-11.40

PIK3CA

129

-781.0

-839.7

-103.89

-125.29

-812.14

851.35

-17.81

β-catenin

127

-569.3

-699.8

-65.22

-84.40

-37.12

68.70

-12.40