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3D-QSAR with the aid of pharmacophore search and docking-based alignments for farnesyltransferase inhibitors.
- Source :
-
European journal of medicinal chemistry [Eur J Med Chem] 2009 Oct; Vol. 44 (10), pp. 4070-82. Date of Electronic Publication: 2009 May 08. - Publication Year :
- 2009
-
Abstract
- Farnesyltransferase is a potential drug target for treating various types of cancers. Three-dimensional quantitative structure-activity relationships (3D-QSAR) for a series of farnesyltransferase inhibitors were investigated using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques. Pharmacophore search and molecular docking methods were used for construction of the molecular alignments. While the 3D-QSAR models were created for a training set of 33 compounds, their external predictivity was proven using a test set of 12 compounds. The results provided a comprehensive insight into the relationship between the structural features and the activities of farnesyltransferase inhibitors. This investigation will facilitate optimization of the design of new potential farnesyltransferase inhibitors.
- Subjects :
- Computer Simulation
Farnesyltranstransferase chemistry
Models, Chemical
Models, Molecular
Molecular Structure
Protein Binding
Quantitative Structure-Activity Relationship
Enzyme Inhibitors chemistry
Enzyme Inhibitors pharmacology
Farnesyltranstransferase antagonists & inhibitors
Farnesyltranstransferase metabolism
Subjects
Details
- Language :
- English
- ISSN :
- 1768-3254
- Volume :
- 44
- Issue :
- 10
- Database :
- MEDLINE
- Journal :
- European journal of medicinal chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 19515462
- Full Text :
- https://doi.org/10.1016/j.ejmech.2009.04.045