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- W4311392030 endingPage "15887" @default.
- W4311392030 startingPage "15887" @default.
- W4311392030 abstract "The quantitative structure–activity relationship (QSAR) methodology was used to predict the blood–brain permeability (log BB) for 65 synthetic heterocyclic compounds tested as promising drug candidates. The compounds were characterized by different descriptors: lipophilicity, parachor, polarizability, molecular weight, number of hydrogen bond acceptors, number of rotatable bonds, and polar surface area. Lipophilic properties of the compounds were evaluated experimentally by micellar liquid chromatography (MLC). In the experiments, sodium dodecyl sulfate (SDS) as the effluent component and the ODS-2 column were used. Using multiple linear regression and leave-one-out cross-validation, we derived the statistically significant and highly predictive quantitative structure–activity relationship models. Thus, this study provides valuable information on the expected properties of the substances that can be used as a support tool in the design of new therapeutic agents." @default.
- W4311392030 created "2022-12-26" @default.
- W4311392030 creator A5004546073 @default.
- W4311392030 creator A5016375111 @default.
- W4311392030 creator A5038112321 @default.
- W4311392030 creator A5065553193 @default.
- W4311392030 date "2022-12-14" @default.
- W4311392030 modified "2023-10-18" @default.
- W4311392030 title "Combined Micellar Liquid Chromatography Technique and QSARs Modeling in Predicting the Blood–Brain Barrier Permeation of Heterocyclic Drug-like Compounds" @default.
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- W4311392030 doi "https://doi.org/10.3390/ijms232415887" @default.
- W4311392030 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36555527" @default.
- W4311392030 hasPublicationYear "2022" @default.