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Leishmaniasis is a public health concern, especially in Brazil and India. The drugs available for therapy are old, cause toxicity and have reports of resistance. Therefore, this paper aimed to carry out initial structure-activity relationships (applying molecular docking and dynamic simulations) of arylindole scaffolds against the pteridine reductase (PTR1), which is essential target for the survival of the parasite. Thus, we used a series of 43 arylindole derivatives as a privileged skeleton, which have been evaluated previously for different biological actions. Compound 7 stood out among its analogues presenting the best results of average number of interactions with binding site (2.00) and catalytic triad (1.00). Additionally, the same compound presented the best binding free energy (−32.33 kcal/mol) in dynamic simulations. Furthermore, with computational studies, it was possible to comprehend and discuss the influences of the substituent sizes, positions of substitutions in the aromatic ring and electronic influences. Therefore, this study can be a starting point for the structural improvements needed to obtain a good leishmanicidal drug. [ABSTRACT FROM AUTHOR]

Airtightness refers to the amount of air leakage through a building's envelope. This uncontrolled exchange of air between inside and outside, either infiltration or exfiltration, may lead to thermal discomfort. Nevertheless, little or no attention has been given to airtightness in some countries including Brazil. In Brazil, a range of different strategies are suitable to achieve thermal comfort depending on the several climatic regions. In those regions where winter conditions are noticeable, such as in São Paulo, airtightness is a key parameter, but it has been historically overlooked. In this work, the authors deployed the innovative Pulse test methodology to determine airtightness levels for the first time in Brazil, in the city of São Paulo. Three representative multifamily residential buildings dating from the 1970s, 1980s and 2000s were measured, and the results' values widely ranged from 1 to 5.7 h−1, at 4 Pa. Next, dynamic building simulations were conducted using measured and representative airtightness values (converted to infiltration) to understand the contribution of this variable on the thermal comfort. The results suggested that up to 9% improvement in the thermal comfort levels could be achieved by adopting 1 h−1 as maximum infiltration, and up to 14% by adopting 0.5 h−1. [ABSTRACT FROM AUTHOR]