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. 2021 Nov 2;26(21):6644. doi: 10.3390/molecules26216644

Table 2.

Free binding energy of berberine and its derivatives (o-CH3, p-CH3, p-CF3) in the best-scored poses for PAO1, PA7, and PA14 MexY.

Compound ΔGbinding
MexY–PAO1		 ΔGbinding
MexY–PA7		 ΔGbinding
MexY–PA14
Berberine −7.82 kcal/mol −8.66 kcal/mol −8.11 kcal/mol
o-CH3 −8.54 kcal/mol −10.56 kcal/mol −9.38 kcal/mol
p-CH3 −8.39 kcal/mol −10.48 kcal/mol −9.22 kcal/mol
p-CF3 −9.03 kcal/mol −10.22 kcal/mol −9.28 kcal/mol