Identification of chalcones as potent and selective PDE5A1 inhibitors
| Autor: | Nam Song Choi, Cheol Kyu Han, Soon Kil Ahn, Ky-Youb Nam |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Blood Platelets
Models Molecular Stereochemistry Neutrophils Vasodilator Agents Clinical Biochemistry Flavonoid Pharmaceutical Science Biochemistry Sensitivity and Specificity Small Molecule Libraries Structure-Activity Relationship Chalcones Drug Discovery Structure–activity relationship Animals Humans Computer Simulation Binding site Receptor Molecular Biology Transcription factor chemistry.chemical_classification Cyclic Nucleotide Phosphodiesterases Type 5 Binding Sites Organic Chemistry Phosphodiesterase Phosphodiesterase 5 Inhibitors Isoenzymes Enzyme chemistry Docking (molecular) Molecular Medicine Cattle Rabbits Protein Binding |
| Zdroj: | Bioorganicmedicinal chemistry letters. 22(12) |
| ISSN: | 1464-3405 |
| Popis: | Chalcones have an affinity for many receptors, enzymes, and transcription factors as flavonoid analogues. Their most studied pharmacological action is that of vasodilatation due to inhibition of phosphodiesterase 5A1 (PDE5A1). To this end, we have established a recursive partitioning model with 3 chemical descriptors for the prediction of compounds that can inhibit PDE5A1. This model was able to predict active compounds with an accuracy of 82.8%. Compound 4 was found to be a potent and selective inhibitor, with a relatively low IC(50) value. The binding mechanism of this compound was also investigated through molecular docking studies. |
| Databáze: | OpenAIRE |
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