Abstract：
:The three-dimensional structures of 3-anilino-4-arylmaleimides, selective GSK-3beta inhibitors, were correlated to their biological affinities by 3D-QSAR studies (CoMFA method). The cocrystallographic data of GSK-3beta vs 3-anilino-4-arylmaleimide allowed us to compare 3D-QSAR results to experimental intermolecular interactions. The results of the CoMFA analysis did not really correspond to the interactions recorded in the active site, but they characterized fundamental features (areas of the active site) of the interactions ligand-receptor. These studies were the starting point to analyze a new GSK-3beta ligand, a thieno[2,3-b]pyrrolizinone derivative. This comparison based on docking and simulation approaches allowed us to confirm one preferential orientation of this ligand inside the active site, explaining the relationship with the reference 3-anilino-4-arylmaleimide derivatives and its biological affinity.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Lescot E,Bureau R,Sopkova-de Oliveira Santos J,Rochais C,Lisowski V,Lancelot JC,Rault Sdoi
10.1021/ci050008ykeywords:
subject
Has Abstractpub_date
2005-05-01 00:00:00pages
708-15issue
3eissn
1549-9596issn
1549-960Xjournal_volume
45pub_type
杂志文章abstract：:We present an induced fit docking approach called Adaptive BP-Dock that integrates perturbation response scanning (PRS) with the flexible docking protocol of RosettaLigand in an adaptive manner. We first perturb the binding pocket residues of a receptor and obtain a new conformation based on the residue response fluct...
journal_title：Journal of chemical information and modeling
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pub_type： 信件
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