The P38 MAPK protein is mainly involved in the synthesis of the proinflammatory cytokines IL1 and TNF-alpha and is important in the maintenance and amplification of the inflammatory process. Therefore, this protein presents high potential as a pharmacological target in the search for new treatments for inflammatory diseases. In silico approach has been of great importance to develop quick and inexpensive target identification and way to discover new bioactive molecules. This study used a computer ligand-docking method to screen the compounds from the Bahia semiarid region in silico for their ability to inhibit p38 MAPK activity. The protein crystallographic structure of the p38 MAPK was obtained from the Macromolecular Protein Data Bank. Northeast semiarid molecules were obtained from the ZINC database. The database was screened and a set of 233 molecules were selected as candidates using filtering based on parameters of the rule of Lipinski and Verber. The docking was carried out using the program Autodock Vina in its default configuration. The compound with ZINC databank code: 91596862 was found the most promising compound acoording to their binding free energy value obtained in the docking experiments (11,1 Kcal.mol-1) Intermolecular interactions analysis suggested that Van der Waals interactions are crucial to the ZINC molecule 69481892 in the active site of the p38 MAPK protein. Data resulting from all dockings are significant, although it has low accuracy. Thus, the hypothetical results of these in silico studies should be confirmed by in vitro and/or in vivo tests.
The glucocorticoid receptor regulates the anti-inflammatory response, and prevents transcription of anti-inflammatory substances such as nuclear factor kB and lipocortin-1, IL-2, IL-6, TNF and prostaglandins. Thus, a search for new molecules with potential interaction with the glucocorticoid receptor is an interesting strategy for the treatment of inflammatory diseases. Virtual screening has proven to be a viable tool for discovering new products at lower cost and practicality. Thus, the aim of this study is to identify and evaluate brazilian semiarid compounds with anti-inflammatory potential with glucocorticoid receptor action through molecular coupling. Protein selection was performed by searching the 3D structure database, Protein Data Bank. A total of 382 semi-arid molecules available in the ZINC database of State University of Feira de Santana (UEFS) were used. Molecular docking was performed using Autodock Vina and as interaction clouds analyzed by the Discovery Studio Visualizer program. Mometasone furoate shows a binding energy of -12.7 Kcal.mol-1. A ZINC 69481862 molecule fits Lipinski and Veber rules, however, the best interaction was the ZINC 69482012 molecule, evidenced by the binding energy -11.2 Kcal.mol-1. Analyses of intermolecular interactions have shown that Van der Waals interactions and electrostatic bonds are crucial for the binding of the molecule at the receptor's active site. It is necessary to test in vitro to verify the viability and toxicity of the potential drug.
Filamentous fungi are eukaryotic organisms with several industrial and pharmaceutical applications. Polysaccharides are the principal components of cell walls from Fungi and other organisms like diatoms, and have been reported in the industrial and medical fields as products with a huge number of different biological activities and applications. The objectives of this narrative review were to assess the characterization methods and and biological activities of polysaccharides extracted from the filamentous fungal cell wall. Glucans, chitin and galactomannans are the most common polysaccharide often found in the cell walls of fungi. These polysaccharides can contain different glycosidic linkage either an α or β-configuration and at various positions, such as (1-3,1-4, 1-6), as well as several molecular sizes. This leads to an almost limitless diversity in their structure and biological activity. There are many methods for polysaccharides characterization, among them; the methods commonly used involve Infrared Spectrometry (FT-IR), Nuclear Magnetic Resonance Spectroscopy (MRS), and gas chromatography-mass spectrometry (CG-MS). Typically, cell wall polysaccharides from filamentous fungi have been shown to possess complex, important and multifaceted biological activities including mainly antioxidant, anti-inflammatory, immunomodulatory, antinociceptive, antitumor and hypoglycemic activities. Due to the large number of filamentous fungi genus and species capable of producing useful polysaccharides, perform scientific researches, and produce novel scientific knowledge and information are particularly interesting in order to identify polysaccharides with potential biological activity and that can be used for medicinal purposes.
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