Fereshteh Shiri, Seyedeh Maryam Bakhshayesh, Jahan B. Ghasmi

Computer-aided molecular design to discovery potent anticancer agents

microtubule targeted agents in prostate cancer

• Broschiertes Buch

Produktbeschreibung

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.

Produktdetails

• Verlag: LAP Lambert Academic Publishing
• Seitenzahl: 80
• Erscheinungstermin: 7. Mai 2015
• Englisch
• Abmessung: 220mm x 150mm x 5mm
• Gewicht: 137g
• ISBN-13: 9783659589188
• ISBN-10: 3659589187
• Artikelnr.: 42943745

Autorenporträt

Fereshteh Shiri received her Ph.D. (2011) degrees in analytical chemistry from Razi University (Kermanshah, Iran). She accepted an appointment as assistant professor of analytical chemistry at Zabol University. Her current research involved the chemometrics, chemoinformatics, QSAR and its application to computer-assisted molecular design (CAMD).