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http://repositorio.unicamp.br/jspui/handle/REPOSIP/197699
Type: | Artigo de periódico |
Title: | Febrifugine Derivative Antimalarial Activity: Quantum Mechanical Predictors. |
Author: | Autreto, Pedro Alves da Silva Lavarda, Francisco Carlos |
Abstract: | Plasmodium falciparum resistant strain development has encouraged the search for new antimalarial drugs. Febrifugine is a natural substance with high activity against P. falciparum presenting strong emetic property and liver toxicity, which prevent it from being used as a clinical drug. The search for analogues that could have a better clinical performance is a current topic. We aim to investigate the theoretical electronic structure by means of febrifugine derivative family semi-empirical molecular orbital calculations, seeking the electronic indexes that could help the design of new efficient derivatives. The theoretical results show there is a clustering in well-defined ranges of several electronic indexes of the most selective molecules. The model proposed for achieving high selectivity was tested with success. |
Subject: | Animals Antimalarials Models, Molecular Piperidines Quantum Theory Quinazolines |
Rights: | aberto |
Identifier DOI: | |
Address: | http://www.ncbi.nlm.nih.gov/pubmed/18327483 |
Date Issue: | -1-Uns- -1 |
Appears in Collections: | Unicamp - Artigos e Outros Documentos |
Files in This Item:
File | Size | Format | |
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pmed_18327483.pdf | 86.07 kB | Adobe PDF | View/Open |
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