Pharmacophore modeling of diverse classes of p38 MAP kinase inhibitors
| Autor: | S. K. Mahmood, Rituparna Sarma, Muttineni Ravikumar, Sharat Sinha, Madala Kishore Kumar |
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| Rok vydání: | 2007 |
| Předmět: |
Models
Molecular Molecular model Stereochemistry p38 mitogen-activated protein kinases p38 Mitogen-Activated Protein Kinases Structure-Activity Relationship Drug Discovery Protein kinase A Root-mean-square deviation Protein Kinase Inhibitors Pharmacology biology Molecular Structure Chemistry Organic Chemistry Reproducibility of Results Biological activity Hydrogen Bonding Stereoisomerism General Medicine Models Chemical Enzyme inhibitor Mitogen-activated protein kinase biology.protein Pharmacophore Algorithms |
| Zdroj: | European journal of medicinal chemistry. 43(12) |
| ISSN: | 1768-3254 |
| Popis: | Mitogen-activated protein (MAP) p38 kinase is a serine–threonine protein kinase and its inhibitors are useful in the treatment of inflammatory diseases. Pharmacophore models were developed using HypoGen program of Catalyst with diverse classes of p38 MAP kinase inhibitors. The best pharmacophore hypothesis (Hypo1) with hydrogen-bond acceptor (HBA), hydrophobic (HY), hydrogen-bond donor (HBD), and ring aromatic (RA) as features has correlation coefficient of 0.959, root mean square deviation (RMSD) of 1.069 and configuration cost of 14.536. The model was validated using test set containing 119 compounds and had high correlation coefficient of 0.851. The results demonstrate that results obtained in this study can be considered to be useful and reliable tools in identifying structurally diverse compounds with desired biological activity. |
| Databáze: | OpenAIRE |
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