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Integration-mediated prediction enrichment of quantitative model for Hsp90 inhibitors as anti-cancer agents: 3D-QSAR study.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Roy, Kuldeep K. Singh, Supriya Saxena, Anil K.
Description	Country affiliation: India Author Affiliation: Roy KK ( Division of Medicinal and Process Chemistry, Central Drug Research Institute, CSIR, Lucknow, 226001, India.)
Abstract	The present study describes a systematic 3D-QSAR study consisting of pharmacophore modeling, docking, and integration of ligand-based and structure-based drug design approaches, applied on a dataset of 72 Hsp90 inhibitors as anti-cancer agents. The best pharmacophore model, with one H-bond donor (HBD), one H-bond acceptor (HBA), one hydrophobic_aromatic (Hy_Ar), and two hydrophobic_aliphatic (Hy_Al) features, was developed using the Catalyst/HypoGen algorithm on a training set of 35 compounds. The model was further validated using test set, external set, Fisher's randomization method, and ability of the pharmacophoric features to complement the active site amino acids. Docking analysis was performed using Hsp90 chaperone (PDB-Id: 1uyf) along with water molecules reported to be crucial for binding and catalysis (Sgobba et al. ChemMedChem 4:1399-1409, 2009). Furthermore, an integration of the ligand-based as well as structure-based drug design approaches was done leading to the integrated model, which was found to be superior over the best pharmacophore model in terms of its predictive ability on internal [integrated model 2: R ((train)) = 0.954, R ((test)) = 0.888; Hypo-01: R ((train)) = 0.912 and R ((test)) = 0.819] as well as on external data set [integrated model 2: R ((ext.set)) = 0.801; Hypo-01: R ((ext.set)) = 0.604].
File Format	HTM / HTML
ISSN	13811991
Issue Number	2
Volume Number	15
e-ISSN	1573501X
Journal	Molecular Diversity
Language	English
Publisher	Springer
Publisher Date	2011-05-01
Publisher Place	Netherlands
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Antineoplastic Agents Chemistry Hsp90 Heat-shock Proteins Antagonists & Inhibitors Models, Molecular Quantitative Structure-activity Relationship Algorithms Metabolism Catalysis Catalytic Domain Drug Design Ligands Molecular Dynamics Simulation Protein Binding Physiology Reproducibility Of Results Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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