ArticleACS medicinal chemistry letters2015
Structural Insights for the Optimization of Dihydropyrimidin-2(1H)-one Based mPGES-1 Inhibitors.
Article in ACS medicinal chemistry letters, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers, 1 of them a synthesis that pooled it.
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Who cites it
15 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Clinical data mining reveals analgesic effects of lapatinib in cancer patients.Scientific reports · 2021Pooled it
- 5-methyl-2-carboxamidepyrrole-based novel dual mPGES-1/sEH inhibitors as promising anticancer candidates.Archiv der Pharmazie · 2025Article
- Design and synthesis of new dihydropyrimidine/sulphonamide hybrids as promising anti-inflammatory agents via dual mPGES-1/5-LOX inhibition.Frontiers in chemistry · 2024Article
- One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach.Arabian journal of chemistry · 2022Article
- In Silico, In Vitro, and In Vivo Analysis of Tanshinone IIA and Cryptotanshinone fromBiomolecules · 2022Article
- Article
- Engineering 'Enzymelink' for screening lead compounds to inhibit mPGES-1 while maintaining prostacyclin synthase activity.Future medicinal chemistry · 2021Article
- Synthesis, crystal structure and antibacterial studies of dihydropyrimidines and their regioselectively oxidized products.RSC advances · 2021Article
- Targeting microsomal prostaglandin E synthase 1 to develop drugs treating the inflammatory diseases.American journal of translational research · 2021Article
- DREAM-in-CDM Approach and Identification of a New Generation of Anti-inflammatory Drugs Targeting mPGES-1.Scientific reports · 2020Article
- Discovery of 3-hydroxy-3-pyrrolin-2-one-based mPGES-1 inhibitors using a multi-step virtual screening protocol.MedChemComm · 2018Article
- Structure-based discovery of mPGES-1 inhibitors suitable for preclinical testing in wild-type mice as a new generation of anti-inflammatory drugs.Scientific reports · 2018Article
- Selective inhibitors of human mPGES-1 from structure-based computational screening.Bioorganic & medicinal chemistry letters · 2017Article
- Computational models for the classification of mPGES-1 inhibitors with fingerprint descriptors.Molecular diversity · 2017Article
- Anti-inflammatory and analgesic activity of carnosol and carnosic acid in vivo and in vitro and in silico analysis of their target interactions.British journal of pharmacology · 2017Article
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8 authors.
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Abstract
The recently crystallized structure of microsomal prostaglandin E2 synthase 1 (mPGES-1) in complex with the inhibitor LVJ (PDB code: 4BPM) offered new structural information for the optimization of the previously identified lead compound 1 (IC50 = 4.16 ± 0.47 μM), which contains the privileged dihydropyrimidin-2-one chemical core. Systematic optimization of 1, through accurate structure-based design, provided compound 4 with a 10-fold improved mPGES-1 inhibitory activity (IC50 = 0.41 ± 0.02 μM). Here we highlight the optimal scaffold decoration pattern of 4 and propose a three-dimensional model for the interaction with this complex trimeric membrane protein. The reported computational insights, together with the accessible one-pot synthetic procedure, stimulate for the generation of further potent dihydropyrimidine-based mPGES-1 inhibitors.
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