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Table 3 Predicted binding free energies (kcal/mol−1) and individual energy terms, calculated from molecular dynamics simulation through the MM/PBSA protocol for TcDHODH, LbDHODH and PfDHODH complexes

From: Menthol carbonates as potent antiparasitic agents: synthesis and in vitro studies along with computer-aided approaches

Ligand

Energy Component (kcal/mol−1)

ΔEvdw

ΔEle

ΔGgas

ΔGsol

ΔGtotal

TcDHODH

(S)-dihydroorotate

-17.41 ± 2.00

-17.18 ± 3.94

-34.60 ± 4.46

25.42 ± 4.22

-9.17 ± 3.44

Menthol

-22.33 ± 1.44

-4.65 ± 3.45

-26.99 ± 2.54

16.37 ± 3.42

-10.62 ± 3.63

LbDHODH

(S)-dihydroorotate

-20.44 ± 1.98

-27.20 ± 3.18

-47.65 ± 3.05

33.76 ± 2.21

-13.88 ± 0.34

Menthol

-26.22 ± 1.23

-1.45 ± 0.73

-27.68 ± 1.49

19.19 ± 276

-8.48 ± 2.62

PfDHODH

(S)-dihydroorotate

-18.63 ± 2.98

-60.50 ± 5.21

-79.14 ± 4.00

50.44 ± 2.69

-28.69 ± 3.65

Menthol

-26.58 ± 1.83

-13.65 ± 1.54

-40.23 ± 1.85

19.13 ± 1.74

-21.10 ± 2.06

  1. ΔEvdw Van der Waals energy, Δele Electrostatic energy, ΔGgas Gas-phase free energy, Δgsol Solvation free energy., Δgtotal Total binding free energy