The use of scientific and technological innovations as a research tool combining multidisciplinary knowledge in informatics, biotechnology, chemistry and biology are essential for optimizing time and reducing costs in the drug design. Inflammation is a complex reaction involving cellular and molecular components and an unspecific response to a specific aggression.
This compound also possessed suitable synthetic accessibility, rendering it a potential and very promising RIPK2 inhibitor to be further investigated in regards to different diseases, particularly inflammatory ones. At least one of the compounds exhibited suitable pharmacokinetic properties, low toxicity and an interesting binding affinity and high fitness compared with the crystallographic pose of WEHI-345 in complex with RIPK2. The compounds were analyzed to ponatinib and WEHI-345, which also used as a control. Molecular docking was performed to identify the probable interactions of the compounds as well as their binding affinity with RIPK2. Compounds were selected based on the available ZINC compounds database and in silico predictions of their pharmacokinetic, toxicity and potential biological activity.
In this study, a pharmacophoric model based on the crystallographic pose of ponatinib, a potent RIPK2 inhibitor, and 30 other ones selected from the BindingDB repository database, was built. However, excessive NOD2 signaling has been associated with various diseases, including sarcoidosis and inflammatory arthritis the pharmacological inhibition of RIPK2 is an affinity strategy that demonstrates an increased expression of pro-inflammatory secretion activity. The Protein Kinase Receptor type 2 (RIPK2) plays an important role in the pathogenesis of inflammatory diseases it signals downstream of the NOD1 and NOD2 intracellular sensors and promotes a productive inflammatory response.
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