The development of the NSAID family has represented a stimulating approach in the treatment of inflammatory disorders, such as arthritis, and for the management of acute pains, in relation to the well-known traditional Non-Steroidal Anti-inflammatory Drugs (t-NSAIDs). Over the years, research has shown that essential mediators such as arachidonic acid metabolites are important in inflammation. Cyclooxygenase (COX) and lipoxygenase (LOX) pathways takes primary role in inflammation and has responsible for many human diseases, like cancer, arthritis, psoriasis, and neurological disorders. Prompted by the pursuit for new cyclooxygenase-2 (COX-2) inhibitors, we have identified novel classes of pyrazole and oxadiazole derivatives as potentially powerful anti-inflammatory molecules. This virtual screening aims to predict the binding affinity of newly designed pyrazole and oxadiazole derivatives against potential molecular target related to the inflammatory process through the molecular docking approach. Results showed very good anti-inflammatory activity against cyclooxygenase-2 (COX-2) binding protein 1CX2. And based on the molecular docking results it is observed that two molecules have good binding affinity with targeted protein. The issues gained with these classes of compounds represent, nowadays, a potent stimulus for a further enlargement of the NSAIDs family.
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Enlarging the NSAIDs family: Molecular Docking of Designed Pyrazole and Oxadiazole Derivatives as Novel Anti-Inflammatory Agents
Published: 01 November 2022 by MDPI in The 2nd International Electronic Conference on Biomolecules session Biomacromolecules: Proteins
Keywords: COX-2, In silico, Inflammation, Molecular docking, NSAIDs