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Identification of important chemical features of 11?-hydroxysteroid dehydrogenase type1 inhibitors: application of ligand based virtual screening and density functional theory.


ABSTRACT: 11?-Hydroxysteroid dehydrogenase type1 (11?HSD1) regulates the conversion from inactive cortisone to active cortisol. Increased cortisol results in diabetes, hence quelling the activity of 11?HSD1 has been thought of as an effective approach for the treatment of diabetes. Quantitative hypotheses were developed and validated to identify the critical chemical features with reliable geometric constraints that contribute to the inhibition of 11?HSD1 function. The best hypothesis, Hypo1, which contains one-HBA; one-Hy-Ali, and two-RA features, was validated using Fischer's randomization method, a test and a decoy set. The well validated, Hypo1, was used as 3D query to perform a virtual screening of three different chemical databases. Compounds selected by Hypo1 in the virtual screening were filtered by applying Lipinski's rule of five, ADMET, and molecular docking. Finally, five hit compounds were selected as virtual novel hit molecules for 11?HSD1 based on their electronic properties calculated by Density functional theory.

SUBMITTER: Sakkiah S 

PROVIDER: S-EPMC3344271 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature

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Identification of important chemical features of 11β-hydroxysteroid dehydrogenase type1 inhibitors: application of ligand based virtual screening and density functional theory.

Sakkiah Sugunadevi S   Meganathan Chandrasekaran C   Sohn Young-Sik YS   Namadevan Sundaraganesan S   Lee Keun Woo KW  

International journal of molecular sciences 20120423 4


11β-Hydroxysteroid dehydrogenase type1 (11βHSD1) regulates the conversion from inactive cortisone to active cortisol. Increased cortisol results in diabetes, hence quelling the activity of 11βHSD1 has been thought of as an effective approach for the treatment of diabetes. Quantitative hypotheses were developed and validated to identify the critical chemical features with reliable geometric constraints that contribute to the inhibition of 11βHSD1 function. The best hypothesis, Hypo1, which contai  ...[more]

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