Três polímeros e dois novos copolímeros baseados em derivados de politiofenos 3-substituídos têm sido estudados e todos demonstraram propriedades fotoluminescentes. Todos os polímeros sintetizados, poli(3-metoxitiofeno) (PMOT), poli(3-tiofenoetanol) (PTE), poli(3-tiofenometanol) (PTM), e copolímeros, poli(3-metoxitiofeno-co-3-tiofenoetanol) (PMOT-co-TE) e poli(3-metoxitiofeno-co-3-tiofenometanol) (PMOT-co-TM), foram caracterizados por FT IR, UV-Vis, fotoluminescência (PL), análise térmica (TG e DSC) e difração de raios X. Todos os materiais mostraram emissão de luz na região do laranja do espectro visível. A obtenção dos polímeros e copolímeros foi confirmada por análise espectrométrica na região do infravermelho. A análise térmica mostrou boa estabilidade térmica para os materiais obtidos.

This work reports the synthesis of three polymers and two new copolymers based on 3-substituted polythiophene derivatives, all of them demonstrated photoluminescent properties. All polymers synthesized, i.e., poly(3-methoxythiophene) (PMOT), poly(3-thiopheneethanol) (PTE), poly(3-thiophenemethanol) (PTM), poly(3-methoxythiophene-co-3-thiopheneethanol) (PMOT-co-TE) and poly(3-methoxythiophene-co-3-thiophenemethanol) (PMOT-co-TM), were characterized by FT IR, UV-Vis, photoluminescence (PL), thermal analysis (TG and DSC) and X-ray diffraction (XRD). All materials emitted light in the orange region of the visible spectrum. Spectrometric analysis in the infrared region demonstrated the successful synthesis of polymers and copolymers by the presence of characteristic bands. Thermal analysis showed that the obtained materials had good thermal stability.

This paper describes 2D-QSAR and 3D-QSAR studies against Candida albicans and Cryptococcus neofarmans for a set of 20 bisbenzamidines. In the studies of 2D-QSAR with C. albicans it was obtained a correlation between log MIC-1 and lipolo component-Z (r² = 0.68; Q² = 0.51). In the case of C. neofarmans a correlation between log MIC-1 and lipolo component-Z and of Balaban index (r² = 0.85; Q² = 0.6) was obtained. 3D-QSAR studies using CoMFA showed that the steric fields contributed more to the predicted activities for Candida albicans (94.9%) and Cryptococcus neofarmans (97.9%).

The natural lignans veraguensin and grandisin have been reported to be active against Trypanosoma cruzi bloodstream forms. Aiming at the total synthesis of these and related compounds, we prepared three 2-arylfurans and eight 2,5-diarylfurans. They were evaluated for their potential as T. cruzi trypanothione reductase (TR) inhibitors as well against the parasite's intracellular (amastigote) and bloodstream (trypomastigote) forms. Compound 12 was the most effective against TR with an IC50 of 48.5 µM while 7 and 14 were active against amastigotes, inhibiting the parasite development by 60% at 20 µg/ml (59 and 90 µM, respectively). On the other hand, none of the compounds was significantly active against the parasite bloodstream forms even at 250 µg/ml (0.6-1.5 mM).

Combinatorial chemistry has emerged as a tool to circumvent a major problem of pharmaceutical industries to discover new lead compounds. A rapid and massive evaluation of a myriad of newly synthesised compounds can be carried out. Combinatorial synthesis leads to high throughput screening en masse towards another myriad of biological targets. The design of a set of compounds based upon combinatorial chemistry may be envisaged by using of QSPR-SIMCA and QSAR-SIMCA as tools for classification purposes. This work deals with the definition and establishment of a spanned substituent space (SSS) that reduces the analogue numbers with no exclusion of global content. The chemical diversity may be set properly within a specified pharmacological field. This allows a better use of its potentiality without loosing information.