Prediction of Blood–Brain Distribution: Effect of Ionization

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概要

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• Two simple multiple linear regression models were proposed to calculate the logarithm of the blood to brain concentration ratio (log BB) of drugs or drug-like compounds. The drugs were classified into two groups according to their ionization state in blood, and the significant parameters were selected using the train sets for each group. For un-ionizable compounds, the logarithm of distribution coefficient in octanol–water in pH 7.4 (log D7.4) and molecular weight are the significant parameters, whereas for ionizable compounds, log D7.4 and number of hydrogen bond acceptor are significant parameters. The developed models were validated and their prediction capabilities checked using an external dataset of 25 compounds. In addition to the acceptable prediction errors, comparison of the external data analysis results with previously proposed models confirmed superior prediction capability of newly developed models.

著者

• Shayanfar Ali

  Biotechnology Research Center, Tabriz University of Medical Sciences

• Soltani Somaieh

  Liver and Gastrointestinal Diseases Research Center, Tabriz University of Medical Sciences

• Jouyban Abolghasem

  Drug Applied Research Center, Tabriz University of Medical Sciences

関連論文

• Prediction of blood-brain distribution: effect of ionization
• Prediction of Blood–Brain Distribution: Effect of Ionization

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