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. Author manuscript; available in PMC: 2016 Mar 25.
Published in final edited form as: Antiinflamm Antiallergy Agents Med Chem. 2013;12(2):129–135. doi: 10.2174/1871523011312020004

Table 2.

Computational profile of different in-silico parameters recorded during FBC interactions with TNF-α, p38 kinase and JNK kinase.

Properties FBC Interactions
TNF-α P38 Kinase JNK Kinase
Binding Energy (kcal/mol) −7.77 −7.83 −7.84
Ki (μM) 2.03 1.82 1.78
Intermolecular Energy (kcal/mol) −9.55 −9.62 −9.63
vdW + Hbond + desolv Energy (kcal/mol) −9.87 −8.33 −9.86
Electrostatic Energy (kcal/mol) 0.31 −1.29 0.23
Final Total Internal Energy (kcal/mol) −0.62 0.76 −0.58
Torsional Free Energy (kcal/mol) 1.79 1.79 1.79
Unbound System’s Energy (kcal/mol) −0.62 −0.76 −0.58
Ref RMS (Å) 69.49 40.58 37.81
Temperature (K) 298.5 298.5 298.5