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Celebrex (Celecoxib) Pharmacology - News Medical

Celecoxib, sold under the brand name Celebrex among others, is a COX-2 selective nonsteroidal anti-inflammatory drug (NSAID)

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02/06/2014 · Celebrex (Celecoxib) ..

Accurate prediction of protein–ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations and statistical mechanics, have shown promise in reliably generating accurate predictions in the context of drug discovery projects. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). Mounting evidence from retrospective validation studies, blind challenge predictions, and prospective applications suggests that RBFE simulations can now predict the affinity differences for congeneric ligands with sufficient accuracy and throughput to deliver considerable value in hit-to-lead and lead optimization efforts. Here, we present an overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results. We focus specifically on relative binding free energies because the calculations are less computationally intensive than absolute binding free energy (ABFE) calculations and map directly onto the hit-to-lead and lead optimization processes, where the prediction of relative binding energies between a reference molecule and new ideas (virtual molecules) can be used to prioritize molecules for synthesis. We describe the critical aspects of running RBFE calculations, from both theoretical and applied perspectives, using a combination of retrospective literature examples and prospective studies from drug discovery projects. This work is intended to provide a contemporary overview of the scientific, technical, and practical issues associated with running relative binding free energy simulations, with a focus on real-world drug discovery applications. We offer guidelines for improving the accuracy of RBFE simulations, especially for challenging cases, and emphasize unresolved issues that could be improved by further research in the field.

COX-1 mediates the synthesis of prostaglandins responsible for protection of the ..

The action or the synthesis of prostanoids are involved in the modulation of a variety of pathophysiologic processes including inflammation, hemostasis, thrombosis, cytoprotection, ulceration, hemodynamics and other the progression of kidney diseases.

Celebrex - FDA prescribing information, side effects and uses

amounts of each enantiomer, because chemical synthesis of pure ..

Abstract. A method for a two-step synthesis of celecoxib in the undergraduate organic chemistry or medicinal chemistry laboratories is reported. The experiment requires two 3.5 hour lab periods and the standard equipment for organic/medicinal chemistry course, plus a monomode microwave reactor. In the first session, students condense 4-methylacetophenone and ethyl trifluoroacetate to yield 4,4,4-trifluoro-1-(p-tolyl)butan-1,3-dione. The latter is then condensed in a second session with 4-hydrazinobenzene-1-sulfonamide hydrochloride to yield corresponding 1,5-arylpyrazole (celecoxib) using either conventional heating or microwave-assisted synthesis. Both procedures give a crystalline product with a reasonably high yield that is easy to isolate and purify, and both procedures are robust and practical. The 1H-NMR spectra of both intermediate and final product are easily interpreted by the students. The comparison of both procedures used for the same reaction offers an excellent basis to demonstrate the advantages of the microwave-assisted over conventional heating.

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celecoxib, Celebrex: Drug Facts, Side Effects and Dosing

Organic Synthesis | Anax Laboratories

The action or the synthesis of prostanoids are involved in the modulation of a variety of pathophysiologic processes including inflammation, hemostasis, thrombosis, cytoprotection, ulceration, hemodynamics and other the progression of kidney diseases.

X-MOL提供的期刊论文更新,European Journal of Organic Chemistry——Synthesis of Celecoxib, Mavacoxib, SC-560, Fluxapyroxad, and Bixafen Enabled by Continuous Flow Reaction Modules,Joshua Britton, Timothy F. Jamison

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