Table 4 The binding free energy (ΔGb) terms of the THD-CYP complexes calculated with the MM-PBSA method (mean ± sd; kcal/mol): Van Der Waals (ΔEvdW), electrostatic (ΔEelect), solvation (ΔEsolv), and solvent accessible surface area (ΔEsasa).

From: In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition

Complex

ΔEvdw

ΔEelect

ΔEsolv

ΔEsasa

ΔGb

THD1-CYP51

− 16.3 ± 1.0

2.09 ± 1.8

13.8 ± 2.4

− 1.91 ± 0.1

− 2.30 ± 1.4

THD3-CYP51

− 14.3 ± 1.3

− 3.42 ± 1.2

7.59 ± 1.0

− 2.01 ± 0.2

− 12.1 ± 1.1

THD5-CYP51

− 19.7 ± 1.0

1.98 ± 0.8

7.68 ± 1.8

− 2.68 ± 0.1

− 12.8 ± 1.4

THD5-CYP2C9

− 18.6 ± 1.9

− 2.55 ± 1.5

12.5 ± 1.5

− 2.71 ± 0.2

− 11.3 ± 1.7

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