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Please use this identifier to cite or link to this item: http://dspace.utalca.cl/handle/1950/9437

Title: 3D-QSAR Modeling of Non-peptide Antagonists for the Human Luteinizing Hormone-releasing Hormone Receptor
Authors: Tundidor-Camba, A.
Caballero, J.
Coll, D.
Keywords: Non-peptide LHRH antagonists
CoMSIA
QSAR
Issue Date: 2013
Publisher: BENTHAM SCIENCE PUBL LTD, EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES
Citation: MEDICINAL CHEMISTRY Volume: 9 Issue: 4 Pages: 560-570
Abstract: The application of ligand-based drug design methods such as quantitative structure-activity relationship (QSAR) is a mandatory issue in the design of luteinizing hormone-releasing hormone (LHRH) receptor antagonists because the lack of information on the molecular structure for this target protein. The relationship between the structures and the antagonistic activities of 128 non-peptide antagonists for the LHRH receptor were modeled by using the classic QSAR methods comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The best model included CoMSIA steric, electrostatic, hydrophobic and hydrogen bond donor fields, had a Q(2) value of 0.780 and predicted adequately the activity of external compounds. The tridimensional contour maps generated were used to identify the key structural requirements responsible for a high biological activity of the compounds. These features should represent the ligand features involved in interactions with the target protein that modulate their potency as antagonists
Description: Caballero, J (Caballero, Julio). Univ Talca, Ctr Bioinformat & Simulac Mol, Talca, Chile
URI: http://dspace.utalca.cl/handle/1950/9437
ISSN: 1573-4064
Appears in Collections:Artículos en publicaciones ISI - Universidad de Talca

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