Table 2 Calculated enzyme-inhibitor reaction relative enthalpies (kcal/mol) according to the reaction depicted in Fig. 6 (PM7 method, dielectric constant = 78.4).

From: A novel scaffold for EGFR inhibition: Introducing N-(3-(3-phenylureido)quinoxalin-6-yl) acrylamide derivatives

Ligand

Relative Enthalpy

According to scheme 2A

  7j

0

  7k

61.46

According to scheme 2B

  7h

0

  7i

22.56

  7l

2.61