Molecular Electrostatic Potential and Chemometric Techniques as Tools to Design Bioactive Compounds

In this chapter, firstly, we briefly review aspects of the approximation of quantum chemistry, molecular electrostatic potential (MEP), and chemometrics techniques, which are accredited as important tools in the development of chemical science and are frequently used in the study and design of bioactive compounds. Ultimately, we use MEP and pattern recognition (PR) techniques as tools to design nitrofuran compounds with biological activity against Trypanosoma cruzi (T. cruzi). PR models (PCA, HCA, KNN, SDA, and SIMCA) were constructed and demonstrated that 23 nitrofurans can be classified into two classes or groups: more active and less active according to their degrees of activity against T. cruzi. Properties such as charge on the N atom of the nitro group (QN1); the difference between the highest occupied molecular orbital (HOMO) energy and the lowest unoccupied molecular orbital (LUMO) energy (GAP energy); molecular representation of structure based on electron diffraction code of signal 5, unweighted (Mor05u); and Moriguchi water–octanol partition coefficient (MlogP) are responsible for the classification into more active and less active studied nitrofurans. It is interesting to notice that these properties represent three distinct classes of interactions between the nitrofurans and the biological receptor: electronic (QN1 and GAP energy), steric (Mor05u), and hydrophobic (MlogP). The results of the application of PR models on the validation set evidenced two nitrofuran compounds (compounds 25 and 30) as more promising for synthesis and biological assays, which in the future can be used to validate our PR models

Utilização de controles de gestão nas maiores indústrias catarinenses

Este artigo objetiva demonstrar o efetivo uso dos controles de gestão nas maiores indústrias catarinenses. A pesquisa caracteriza-se como um estudo exploratório do tipo levantamento ou survey. Utilizando como parâmetro indústrias com mais de 200 funcionários, a população do estudo, após al-guns ajustes realizados, consistiu de 250 empresas. Para essas foi enviado um questionário com perguntas abertas e fechadas, via e-mail, obtendo respostas de 36 empresas, que constituíram a amostra da pesquisa. Para tratamento dos dados optou-se por uma abordagem predominantemente quantitativa. Assim, inicia-se o artigo com uma incursão teórica no processo de gestão e nos controles de gestão. Em seguida, procede-se à descrição e análise dos dados, enfocando as características das empresas, o perfil dos respondentes, a utilização dos controles de gestão, as formas de disponibilização das informações geradas pelos controles, bem como os aspectos positivos e negativos percebidos pelos respondentes em relação aos controles de gestão utilizados. Os resultados da pesquisa mostram que as empresas valem-se de diversos tipos de controles a fim de auxiliar o processo de gestão.This article aims to demonstrate the effective use of management control systems among the biggest industries in Santa Catarina. The research is characterized as a exploratory survey. Using as a parameter industries with more than 200 employees, the study population, after some adjustments, consisted of 250 companies. A questionnaire with open and closed questions was sent by e-mail. We received answers from 36 companies, which constituted the research sample, using a predominantly quantitative approach for data treatment. The article begins with a theoretical review of the management process and management control systems. Next, data are described and analyzed, focusing on the companies' characteristics, the respondents' profiles, the use of management control systems, the means of making available information generated by control systems, as well as the positive and negative aspects perceived by the respondents in relation to the management controls that are used. The research results show that the companies use several kinds of control systems in order to support the management process