Solubilities inferred from the combination of experiment and simulation. Case study of quercetin in a variety of solvents.
A strategy to infer solubilities from the combination of experiment and all-atom simulations is presented. From a single experimental estimate, the solubility of a substrate can be predicted in various environments from the related free energies of solvation. In the case of quercetin, the methodology was shown to reproduce the experimental solubilities in chloroform, water, acetonitrile, acetone, and tert-amyl alcohol within 0.5 log unit. The reliability of the estimates is markedly correlated to the accuracy of the experimental measure and to both the accuracy and precision of the computed free energies of solvation.
Chebil
Latifa
L
Laboratoire d'ingénierie des biomolécules (LIBio), Nancy Université, 2 avenue de la forêt de Haye, 54500 Vandœuvre-lès-Nancy, France. Latifa.chebil@ensaia.inpl-nancy.fr
Chipot
Christophe
C
Archambault
Fabien
F
Humeau
Catherine
C
Engasser
Jean Marc
JM
Ghoul
Mohamed
M
Dehez
François
F
D000096:Acetone / Q000737:chemistry; D000097:Acetonitriles / Q000737:chemistry; D002725:Chloroform / Q000737:chemistry; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D000439:Pentanols / Q000737:chemistry; D011794:Quercetin / Q000737:chemistry*; D012995:Solubility; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
D000097:Acetonitriles; D000439:Pentanols; D012997:Solvents; D014867:Water; D000096:Acetone; C032765:tert-amyl alcohol; D002725:Chloroform; D011794:Quercetin; C032159:acetonitrile