Table 2 MM-PBSA binding free energies of hDHODH with compound silibinin, silychristin B, 27-O-β-D-glucopyranosyl viscosalactone B and brequinar between 80 and 100 ns.

From: Discovery of potential natural dihydroorotate dehydrogenase inhibitors and their synergism with brequinar via integrated molecular docking, dynamic simulations and in vitro approach

Parameters

Energy (kJ/mol)

Enzyme-ligand complexes

hDHODH

Silibinin

hDHODH

Silychristin B

hDHODH

27-O-β-D-glucopyranosyl viscosalactone B

hDHODH

Brequinar

Van der Waals

− 198.722 ± 11.498

− 210.019 ± 17.584

− 246.627 ± 14.617

− 214.310 ± 11.383

Electrostatic

− 29.094 ± 10.789

− 46.316 ± 15.693

− 19.761 ± 8.491

− 21.325 ± 9.576

Polar solvation

158.823 ± 13.401

179.313 ± 17.302

167.251 ± 14.991

142.130 ± 17.439

SASA

− 22.875 ± 1.205

− 22.794 ± 1.221

− 28.762 ± 1.183

− 21.966 ± 0.791

Binding free

− 91.867 ± 12.201

− 99.817 ± 17.426

− 127.899 ± 16.599

− 115.470 ± 13.216

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