Liu, Kai published the artcileUncovering abnormal changes in logP after fluorination using molecular dynamics simulations, Recommanded Product: n-Octanol, the main research area is mol dynamics simulations; Fluorination; Molecular dynamics; Solvation free energy calculation; logP.
The fluorination-induced changes in the logP (1-octanol/water partition coefficient) of ligands were examined by mol. dynamics simulations. The protocol and force field parameters were first evaluated by calculating the logP values for n-alkanes, and their monofluorinated and monochlorinated analogs. Then, the logP values of several test sets (1-butanol, 3-propyl-1H-indole, and analogs fluorinated at the terminal Me group) were calculated The calculated results agree well with experiment, and the root mean square error values are 0.61 and 0.68 log units for the GAFF and GAFF2 force fields, resp. Finally, the logP estimation was extended to a drug mol., TAK-438, for which fluorination-induced abnormal logP reduction has been observed exptl. This abnormal change was qual. reproduced by the mol. dynamics simulations. We found that the abnormal logP reduction can be mainly attributed to the effect of fluorination-induced dipole change. Our results suggest that mol. simulation is a useful strategy to predict the fluorination-induced change in logP for drug discovery applications.
Journal of Computer-Aided Molecular Design published new progress about Dipole. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts