Theoretical Modelling of Potential Chk1 Inhibitors

ISSN: 1875-628X (Online)
ISSN: 1570-1808 (Print)

Volume 12, 10 Issues, 2015

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Letters in Drug Design & Discovery

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Atta-ur-Rahman, FRS
Honorary Life Fellow
Kings College
University of Cambridge

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Theoretical Modelling of Potential Chk1 Inhibitors

Letters in Drug Design & Discovery, 12(1): 60-65.

Author(s): Pedro M.M. Araujo, Luis Pinto da Silva and Joaquim CG Esteves da Silva.

Affiliation: Centro de Investigacao em Quimica, Departamento de Quimica e Bioquimica, Faculdade de Ciencias da Universidade do Porto, R. Campo Alegre 687, 4169-007 Porto, Portugal.


In this contribution, we attempted to design novel inhibitors of the serine/threonine-protein kinase Chk1. After studying the interaction of Chk1 ATP binding site with known inhibitor C39, we created seven modified C39-based molecules in order to achieve higher binding potentials. Of those, modified molecules 2, 4, 6 and 7 (MD2, MD4, MD6 and MD7) were selected to be assembled in three new molecules, originating MD8, MD9 and MD10. When compared to C39, MD8 and MD9 showed significant improvements in the binding energy while MD10 had a smaller gain. MD9 achieved the best improvement (21%) and MD8 the second best (19%) while MD10 only reached a 6% improvement.


Checkpoint kinase 1, Chk1 inhibition, enzyme-inhibitor interactions, molecular design, semi-empirical calculations, p53-deficient tumor.

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Article Details

Volume: 12
Issue Number: 1
First Page: 60
Last Page: 65
Page Count: 6
DOI: 10.2174/1570180811666140725190051

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