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Prediction of percutaneous drug permeability using modified theoretical linear solvation energy relationship / 浙江大学学报·医学版
Journal of Zhejiang University. Medical sciences ; (6): 352-355, 2003.
Article in Chinese | WPRIM | ID: wpr-231049
ABSTRACT
<p><b>OBJECTIVE</b>To predict the percutaneous drug permeability coefficients with modified regression equation.</p><p><b>METHODS</b>The semiempirical self-consistent field molecular orbital calculation AM1 method was used to calculate the quantum chemical parameters and the modified theoretical linear solvation energy relationship was used to obtain the regression equation of the permeability coefficients of drugs through human epidermis.</p><p><b>RESULT</b>The permeability coefficients (P) of 36 nonelectrolytes were well linearly correlated with their theoretical descriptors including molecular volume (V), hydrogen bond acidity (sum alpha(2)(H)), hydrogen bond basicity (sum beta(2)(H)) and polarizability index (pi(1)). The regression equation was logP=-6.790+1.571 V+0.1550 pi(1)-1.295 sum alpha(2)(H)-2.485 sum beta(2)(H)(n=36,r=0.9777).</p><p><b>CONCLUSION</b>The modified theoretical linear solvation energy relationship can be used to predict the skin permeability of drugs.</p>
Subject(s)
Full text: Available Index: WPRIM (Western Pacific) Main subject: Permeability / Skin Absorption / Regression Analysis / Hydrogen Bonding / Models, Theoretical Type of study: Diagnostic study / Prognostic study Limits: Humans Language: Chinese Journal: Journal of Zhejiang University. Medical sciences Year: 2003 Type: Article

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Full text: Available Index: WPRIM (Western Pacific) Main subject: Permeability / Skin Absorption / Regression Analysis / Hydrogen Bonding / Models, Theoretical Type of study: Diagnostic study / Prognostic study Limits: Humans Language: Chinese Journal: Journal of Zhejiang University. Medical sciences Year: 2003 Type: Article