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Classic and new chemiometric approaches in theoretic studies of bioactive substances

Grant number: 04/04686-5
Support Opportunities:Research Projects - Thematic Grants
Duration: December 01, 2004 - November 30, 2009
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Marcia Miguel Castro Ferreira
Grantee:Marcia Miguel Castro Ferreira
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil


This project consists of two stages; one of basic research and the other of applied research. In the basic research the central focus is the advanced use of chemiometry in theoretic studies of biological systems, including the modification of known methods and the introduction of new chemiometric techniques. These methods are: QSAR, QSPR, structural chemiometry, IQSAR, higher order methods applied to QSAR/QSPR, molecular modeling and molecular graphics. In the applied research a systematics of chemiometric analysis is proposed for understanding the relationship between chemical structure and properties or activities of bioactive compounds at molecular level. The chemiometric methods of exploratory analysis (PCA, HCA), of classification (KNN, SIMCA) and of regression (PCR, PLS, PLS-DA) will be applied in QSAR/QSPR studies and molecular modeling of the following systems: bacterial pumps of multiple resistance; lignan-lactones (trypanomicide activity), class IAA auxins (plant growth hormones) artemisinins (anti-malarial activity), and DNA intercolators with anti-cancer activity. (AU)

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Scientific publications (4)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DE MELO, EDUARDO BORGES; ATAIDE MARTINS, JOAO PAULO; MARINHO JORGE, TERESA CRISTINA; FRIOZI, MARCELO COUTO; CASTRO FERREIRA, MARCIA MIGUEL. Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 45, n. 10, p. 4562-4569, . (04/04686-5)
DE MELO, EDUARDO BORGES; CASTRO FERREIRA, MARCIA MIGUEL. Nonequivalent Effects of Diverse LogP Algorithms in Three QSAR Studies. QSAR & COMBINATORIAL SCIENCE, v. 28, n. 10, p. 1156-1165, . (04/04686-5)
DE MELO, EDUARDO BORGES; CASTRO FERREIRA, MARCIA MIGUEL. Multivariate QSAR study of 4,5-dihydroxypyrimidine carboxamides as HIV-1 integrase inhibitors. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 44, n. 9, p. 3577-3583, . (04/04686-5)
DE MELO, EDUARDO B.; FERREIRA, MARCIA M. C.. Four-Dimensional Structure-Activity Relationship Model to Predict HIV-1 Integrase Strand Transfer Inhibition using LQTA-QSAR Methodology. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 52, n. 7, p. 1722-1732, . (04/04686-5)

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