On the use of porous nanomaterials to photoinactivate E. coli with natural sunlight irradiation

.An organic-inorganic hybrid material based on nanocrystals of zeolite L functionalized with silicon phthalocyanine can develop interesting properties when activated by natural sunlight. Cell viability tests show that this nanomaterial is able to photoinactivate mouse cells and Escherichia coli (. E. coli) bacteria, and is also very efficient against the self-defense mechanisms of E. coli during the first minutes of solar irradiation. The results suggest that Gram-negative E. coli become more resistant to singlet oxygen-based disinfection treatments at higher temperatures. The present work contributes to the development of new functional materials for a range of important sunlight-based applications. © 2015 Elsevier Lt

In silico screening of HIV-1 non-nucleoside reverse transcriptase and protease inhibitors

Two targets, reverse transcriptase (RT) and protease from HIV-1, were used during the past two decades to the discovery of non-nucleoside reverse transcriptase inhibitors (NNRTI) and protease inhibitors (PI) that belong to the arsenal of the antiretroviral therapy. Herein these enzymes were chosen as templates for conducting a computer-aided ligand design. Ligand and structure-based drug designs were the starting points to select compounds from a database bearing more than five million compounds by means of cheminformatic tools. New promising lead structures are retrieved from the database, which are open to acquisition and test. Classes of molecules already described as NNRTI or PI in the literature also came out and were useful to prove the reliability of the workflow, and thus validating the work carried out so far. (c) 2007 Elsevier Masson SAS. All rights reserved

Comparative molecular field analysis of a series of inhibitors of HIV-1 protease

Several protease inhibitors have reached the world market in the last fifteen years, dramatically improving the quality of life and life expectancy of millions of HIV-infected patients. In spite of the tremendous research efforts in this area, resistant HIV-1 variants are constantly decreasing the ability of the drugs to efficiently inhibit the enzyme. As a consequence, inhibitors with novel frameworks are necessary to circumvent resistance to chemotherapy. In the present work, we have created 3D QSAR models for a series of 82 HIV-1 protease inhibitors employing the comparative molecular field analysis (CoMFA) method. Significant correlation coefficients were obtained (q(2) = 0.82 and r(2) = 0.97), indicating the internal consistency of the best model, which was then used to evaluate an external test set containing 17 compounds. The predicted values were in good agreement with the experimental results, showing the robustness of the model and its substantial predictive power for untested compounds. The final QSAR model and the information gathered from the CoMFA contour maps should be useful for the design of novel anti-HIV agents with improved potency.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)State of Sao Paulo Research Foundation (FAPESP, Fundacao de Amparo a Pesquisa do Estado de Sao Paulo)National Council for Scientific and Technological Development (CNPq, Conselho Nacional de Pesquisa e Desenvolvimento), BrazilConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq