Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
AUTOR(ES)
Andrade, Jônathas G., Freitas, Humberto F., Castilho, Marcelo S.
FONTE
Química Nova
DATA DE PUBLICAÇÃO
2012
RESUMO
Azole derivatives are the main therapeutical resource against Candida albicans infection in immunocompromised patients. Nevertheless, the widespread use of azoles has led to reduced effectiveness and selection of resistant strains. In order to guide the development of novel antifungal drugs, 2D-QSAR models based on topological descriptors or molecular fragments were developed for a dataset of 74 molecules. The optimal fragment-based model (r² = 0.88, q² = 0.73 and r²pred = 0.62 with 6PCs) and descriptor-based model (r² = 0.82, q² = 0.79 and r²pred = 0.70 with 2 PCs), when analysed synergically, suggested that the triazolone ring and lipophilic properties are both important to antifungal activity.
Documentos Relacionados
- Estudos de QSAR-3D em derivados 5-nitro-2-tiofilidênicos com atividade frente a Staphylococcus aureus multi-resistente
- Conjunto de classes para aplicações gráficas 2D em sistemas embarcados baseados no femtojava
- On the information content of 2D and 3D descriptors for QSAR
- Aplicação de estudos de QSAR-2D em derivados 5-nitro-2-tiofilidênicos com atividade antimicrobiana frente a Staphylococcus aureus multi-resistente (MRSA)
- 2D and 3D QSAR studies of the receptor binding affinity of progestins