Aplicaciones de la informática en el estudio de productos naturales / Applications of informatics to the study of natural products

En los últimos tiempos, las técnicas computacionales se han constituido en valiosas herramientas para la investigación de sistemas biológicos. Ellas pueden guiar proyectos y complementar métodos experimentales en diversas áreas de aplicación, como la medicina, alimentación y agricultura. En este artículo resumimos y actualizamos los principales conocimientos acerca de los métodos utilizados por la bioinformática y brindamos algunos ejemplos de sus contribuciones en distintos campos. Enfatizamos en el diseño y descubrimiento de nuevas drogas de origen natural, principalmente antimicrobianas. En este sentido, la búsqueda de nuevos medicamentos y estrategias farmacológicas está plenamente justificada por distintas razones, que incluyen la emergencia de resistencia e interacciones farmacológicas, particularmente en pacientes inmunocomprometidos.

In the last times, computational techniques have become valuable tools for research of biological systems. They can lead and complementexperimental methods in different fields of application such as medicine, bromatology and agriculture.In this review we summarize the main knowledge on bioinformatic tools and give some examples of their contributions in diverseknowledge areas. We make emphasis in the design and discovery of new potential drugs, mainly antimicrobial agents of natural origin.In this sense, the search for new medicaments or pharmacological strategies is fully justified because of different reasons, includingemergence of resistance and pharmacological interactions, in particular in immunocompromised patients.

Development of a mouse computational model for MCNPx based on Digimouse (r) images and dosimetric assays

ABSTRACT The aim of this study was to create and test a new mice 3D-voxel phantom named DM_BRA for mice and human first-estimation radiopharmaceutical dosimetry. Previously, the article reviews the state-of-art in animal model development. Images from Digimouse CT database were used in the segmentation and on the generation of the voxelized phantom. Simulations for validation of the DM_BRA model was performed at 0.015, 0.1, 0.5, 1 and 4 MeV photons with heart-source. Specific Absorbed Fractions (SAF) data were compared with literature data. The organ masses of DM_BRA correlated well with existing models based on the same dataset; however, few small organ masses hold significant variations. The SAF data in most simulated cases were statistically equal to a significant level of 0.01 to the reference data.

Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease

Alzheimer's disease (AD) is a fast growing neurodegenerative disorder of the central nervous system and anti-oxidants can be used to help suppress the oxidative stress caused by the free radicals that are responsible for AD. A series of selected synthetic indole derivatives were biologically evaluated to identify potent new antioxidants. Most of the evaluated compounds showed significant to modest antioxidant properties (IC50 value 399.07 140.0±50 µM). Density Functional Theory (DFT) studies were carried out on the compounds and their corresponding free radicals. Differences in the energy of the parent compounds and their corresponding free radicals provided a good justification for the trend found in their IC50 values. In silico, docking of compounds into the proteins acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), which are well known for contributing in AD disease, was also performed to predict anti-AD potential.

A doença de Alzheimer (DA) é uma doença neurodegenerativado sistema nervoso central, em rápido crescimento, e antioxidantes ajudam a suprimir o estresse oxidativo causado por radicais livres, responsávies pela DA. Avaliou-se, biologicamente, série de derivados sintéticos de indol selecionados para identificar novos antioxidantes. A maioria dos compostos avaliados apresentou de significativa a boa propriedade antioxidante (valor de IC50 399,07140.0 ± 50 µM). Eftuaram-se estudos de Teoria do Funcional de Densidade (DFT) com os compostos e os seus correspondentes radicais livres. As diferenças de energia entre os compostos protótipos e os radicais livres correspondentes proporcionaram boa justificativa para a tendência encontrada nos seus valores de IC50. O ancoramento in silico dos compostos com a acetilcolinesterase (AChE) e com a butirilcolinesterase (BChE), que contribuem para a DA, foi, também, realizado para prever o seu potencial anti-DA.