Virtual screening of thieno[3,2-b]pyridine arylthioether (hetero)aryltriazole derivatives as potential tyrosine kinase VEGFR2 inhibitors.

Calhelha, Ricardo C.; Begouin, Agathe; Campos, Joana F.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P.; Abreu, Rui M.V.

http://hdl.handle.net/10198/9475

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Authors

Calhelha, Ricardo C.

Begouin, Agathe

Campos, Joana F.

Ferreira, Isabel C.F.R.

Queiroz, Maria João R.P.

Abreu, Rui M.V.

Abstract(s)

Recently we presented a series of thieno[3,2-d]pyrimidinc ether I ,3-diaryl ureas with potent VEGFR2 inhibit ion activity. The binding mode was analyzed and the compounds showed a type-11 tyrosine kinase inhibition mode, with the thienopyrimidine moiety forming a Hydrogen Bond (H-bond) with CYS919 residue and the urea moiety forming a H-bonds with key residues G LU885 and ASP I 046 of the kinase domain. In this study, the potential of changing the more widely used urea moiety to a triazole moiety now in thieno[3,2-b)pyridine a rylthioethers, was analyzed. A number of 3D thieno[3.2-b ]pyrid ine arylthioethers (hetero )aryltriazole derivatives (Figure I) were designed and then molecular docking studies, using AutoDock4, were performed against a VEGFR2 crystal.

URI

http://hdl.handle.net/10198/9475

Citation

Calhelha, Ricardo C.; Begouin, Agathe; Campos, Joana F.; Ferreira, Isabel C.F.R.; Queiroz, Maria-João R. P.; Abreu, Rui M.V. (2013). Virtual screening of thieno[3,2-b]pyridine arylthioether (hetero)aryltriazole derivatives as potential tyrosine kinase VEGFR2 inhibitors. In XIX Encontro Galego-Português de Química. Vigo. ISBN 978-84-695-8688-4