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. Author manuscript; available in PMC: 2013 Mar 22.
Published in final edited form as: Curr Pharm Des. 2012;18(9):1199–1216. doi: 10.2174/138161212799436421

Table 4.

ΔΔGbind (kcal/mol) MC/FEP Results for Mutation of the Indole Derivatives 4 and 5

R1 R2 4 (CypA) 5 (CypA) 4 (CypB) 5 (CypB)
Cl Cl 0.0 0.0 0.0 0.0
Cl F −0.24 0.04 0.0 0.44
F Cl 0.33 0.17 0.68 0.74
F F 0.41 −0.27 0.66 0.90
Cl H 0.80 −0.79 0.89 0.20
H Cl −1.06 −1.54 −0.91 2.06
H H −1.68 −2.02 0.52 1.76

Positive ΔΔGbind value means R1 = R2 = Cl was preferred, and negative means new mutation is preferred. R1 signifies that the substituent is pointing in towards the enzyme and R2 is pointing out towards the aqueous solvent environment.