Articles liés à Computer-aided molecular design to discovery potent...

Computer-aided molecular design to discovery potent anticancer agents: microtubule targeted agents in prostate cancer - Couverture souple

Shiri, Fereshteh; Bakhshayesh, Seyedeh Maryam; Ghasmi, Jahan B.

 
9783659589188: Computer-aided molecular design to discovery potent anticancer agents: microtubule targeted agents in prostate cancer
Couverture souple
ISBN 10 : 3659589187 ISBN 13 : 9783659589188
Editeur : LAP LAMBERT Academic Publishing, 2015

Synopsis

Microtubules are tube-shaped, filamentous and cytoskeletal proteins that are essential in all eukaryotic cells. Microtubule is an attractive and promising target for anticancer agents.Three-dimensional quantitative structure activity relationships (3D-QSAR) including comparative molecular field analysis, CoMFA, and comparative molecular similarity indices analysis, CoMSIA, were performed on a set of 45 (E)-N-Aryl-2-ethene-sulfonamide analogues as microtubule–targeted anti-prostate cancer agents. Automated grid potential analysis, AutoGPA module in Molecular Operating Environment 2009.10 (MOE) as a new 3D-QSAR approach with the pharmacophore-based alignment was carried out on the same dataset.Virtual screening was performed based on pharmacophore modeling and molecular docking to identify the new inhibitors from ZINC database Seven top ranked compounds were found based on Gold score fitness function. In silico ADMET studies were performed on compounds retrieved from virtual screening in compliance with the standard ranges.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

Microtubules are tube-shaped, filamentous and cytoskeletal proteins that are essential in all eukaryotic cells. Microtubule is an attractive and promising target for anticancer agents.Three-dimensional quantitative structure activity relationships (3D-QSAR) including comparative molecular field analysis, CoMFA, and comparative molecular similarity indices analysis, CoMSIA, were performed on a set of 45 (E)-N-Aryl-2-ethene-sulfonamide analogues as microtubule–targeted anti-prostate cancer agents. Automated grid potential analysis, AutoGPA module in Molecular Operating Environment 2009.10 (MOE) as a new 3D-QSAR approach with the pharmacophore-based alignment was carried out on the same dataset.Virtual screening was performed based on pharmacophore modeling and molecular docking to identify the new inhibitors from ZINC database Seven top ranked compounds were found based on Gold score fitness function. In silico ADMET studies were performed on compounds retrieved from virtual screening in compliance with the standard ranges.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2015
Langue
anglais
ISBN 10 
3659589187
ISBN 13 
9783659589188
Reliure
Broché
Nombre de pages
80
Coordonnées du fabricant
non disponible
Personne responsable
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