In Silico Modeling and its Applications on Biomolecules
Autor: | A. Petukhov, Pavel Uddin, Reaz Ul Haq, Zaheer |
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EAN: | 9783844328233 |
Sachgruppe: | Biologie |
Sprache: | Englisch |
Seitenzahl: | 188 |
Produktart: | Kartoniert / Broschiert |
Veröffentlichungsdatum: | 14.04.2011 |
Untertitel: | Computational Studies on Cholinesterase and Other Medicinally Important Enzymes |
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The book provides a general introduction to advanced computational techniques applied in various stages of drug discovery. In particular, it focuses on molecular modeling, ligand- and structure-based drug design methods, and data mining in chemical informatics. Application side of this book deals with the development of the first structure-based three-dimensional quantitative structure-activity relationship (3D-QSAR) model of butyrylcholinesterase - a putative drug target for the treatment of Alzheimer's disease. The other part is comprised of detailed work conducted on 5-HT2C agonists. It describes pharmacophore modeling and 3D-QSAR studies. Comparative Molecular Field Analysis coupled with a genetic algorithm (CoMFA-GA) was carried out for aligned ligands. The last part describes the drug target MTB-Thymidine monophosphate kinase (TMPKMtub). The molecular modeling analyses resulted in identification of a cluster of water molecules that mediate key interactions between bound ligands and backbone atoms of the enzyme residues.