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Virtual Screening of Cytokine Inhibitors: Application of Docking & Pharmacophore Models - Tapa blanda

Khan, Sauleha; Hasan, Najmul

 
9783659362927: Virtual Screening of Cytokine Inhibitors: Application of Docking & Pharmacophore Models
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ISBN 10: 3659362921 ISBN 13: 9783659362927
Editorial: LAP LAMBERT Academic Publishing, 2013

Sinopsis

Activated T-cells are thought to play a key role in the pathophysiology by stimulating inflammation and IL-2 plays a central role in this process of T-cell activation. IL-2 has become an important drug target as it is the most powerful growth factor and activator of T cells, also known as “T cell growth factor (TCGF)”, thus IL-2 inhibitors have proved useful in symptomatic treatment of autoimmune diseases like Arthritis, Psoriasis and Crohn’s disease. To establish an effective docking protocol for virtual screening of IL-2, a comparative molecular docking study was performed. For this purpose three docking/scoring approaches (MOE, GOLD and FRED) were compared to determine their ability to reproduce the binding poses in three complexes of IL-2. Docking accuracy was evaluated by calculating the RMSD of the docked complexes. FRED was found to be the best in reproducing the experimental pose and placing it near the top of its ranking. The performance of scoring functions was evaluated in identification of known actives out of large database of inactive compounds.

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Reseña del editor

Activated T-cells are thought to play a key role in the pathophysiology by stimulating inflammation and IL-2 plays a central role in this process of T-cell activation. IL-2 has become an important drug target as it is the most powerful growth factor and activator of T cells, also known as "T cell growth factor (TCGF)", thus IL-2 inhibitors have proved useful in symptomatic treatment of autoimmune diseases like Arthritis, Psoriasis and Crohn's disease. To establish an effective docking protocol for virtual screening of IL-2, a comparative molecular docking study was performed. For this purpose three docking/scoring approaches (MOE, GOLD and FRED) were compared to determine their ability to reproduce the binding poses in three complexes of IL-2. Docking accuracy was evaluated by calculating the RMSD of the docked complexes. FRED was found to be the best in reproducing the experimental pose and placing it near the top of its ranking. The performance of scoring functions was evaluated in identification of known actives out of large database of inactive compounds.

Biografía del autor

Sauleha Khan is a veteran analytical Chemist worked in several eminent pharmaceutical industries of Pakistan. She is expert of various analytical techniques and author of several research articles published in world renowned peer reviewed scientific journals. Najmul Hasan is a seasoned microbiologist/chemist & author of many articles in both fields

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Editorial
LAP LAMBERT Academic Publishing
Año de publicación
2013
Idioma
Inglés
ISBN 10 
3659362921
ISBN 13 
9783659362927
Encuadernación
Tapa blanda
Número de páginas
80
Contacto del fabricante
no disponible
Persona responsable
no disponible