Virtual Screening of Cytokine Inhibitors: Application of Docking & Pharmacophore Models - Couverture souple

Khan, Sauleha; Hasan, Najmul

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

Synopsis

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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Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2013
Langue
anglais
ISBN 10 
3659362921
ISBN 13 
9783659362927
Reliure
Broché
Nombre de pages
80
Coordonnées du fabricant
non disponible
Personne responsable
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