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Bioorganic & Medicinal Chemistry

Bioorganic & Medicinal Chemistry

IF: 3.3
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Virtual screening, synthesis, optimization and anti-inflammatory activity of novel chromones as specific COX-2 inhibitors

Published:10 August 2025 DOI: 10.1016/j.bmc.2025.118345
Meng Qin, Mengdi Zhang, Min Wang, Huiqing Guo, Laibing Wang, Jianping Chen, Shuyan Yu, Yuheng Ma

Abstract

In this study, we pioneered the use of SMARTS screening to construct a chromone database, and the Discovery Studio was used to achieve precise molecular docking of COX-2 through LibDock and CDOCKER, and successfully locked 7 hit compounds from the massive chromone library. In cell experiments, Q7 had a significant inhibitory effect on LPS-induced PGE2 (IC50?=?68.23?±?8.94?μM) and NO (IC50?=?44.83?±?2.01?μM) in RAW264.7 cells, and its anti-inflammatory activity was superior to that of the traditional anti-inflammatory agents ibuprofen [IC50(PGE2)?=?246.5?±?3.8?μM] and L-canavanine [IC50(NO)?=?440.0?±?7.9?μM]. Still, the activity was not as good as that of celecoxib [IC50 (PGE2)?=?0.882?±?0.021?μM], and the western blot of Q7 further confirmed its targeted inhibition of COX-2. On this basis, the structure of Q7 was optimized by flexible docking design, and 30 Q7 derivatives were synthesized one by one, all of which showed certain anti-inflammatory activities, among which Q7–9 [IC50(PGE2)?=?0.209?±?0.022?μM, IC50(COX-2)?=?0.121?±?0.010?μM], Q7–25 [IC50(PGE2)?=?0.267?±?0.017?μM, IC50(COX-2)?=?0.228?±?0.021?μM] and Q7–26 [IC50(PGE2)?=?0.161?±?0.018?μM, IC50(COX-2)?=?0.137?±?0.004?μM] exhibited anti-inflammatory activity better than celecoxib and had a moderate selectivity index (SIQ79?>?826). Q7–28 (IC50?=?0.014?±?0.001?μM) and Q7–29 (IC50?<?0.0128?μM) had significant inhibitory effects on NO. In addition, by constructing a 3D-QSAR model, the anti-inflammatory structures of chromone and isoflavone molecules for COX-2 and iNOS targets were systematically revealed. This study provided an important reference and basis for the research and development of new chromone non-steroidal anti-inflammatory drugs, and Q7–9 was expected to be a candidate drug with high safety and specific COX-2 inhibitors.

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Procduct Name CAS Molecular Formula Supplier Price
Methylophiopogonone A 74805-90-6 C19H16O6 142 suppliers Inquiry
Methylophiopogonone A 74805-90-6 C19H16O6 142 suppliers Inquiry
Methylophiopogonone A 74805-90-6 C19H16O6 142 suppliers Inquiry
Methylophiopogonone A 74805-90-6 C19H16O6 142 suppliers Inquiry
efloxate 119-41-5 C19H16O5 46 suppliers Inquiry
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