Synthesis and Anti-Inflammatory Activity of 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-Derived NRF2 Activators,ChemistryOpen

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Synthesis and Anti-Inflammatory Activity of 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-Derived NRF2 Activators
ChemistryOpen ( IF 2.5 ) Pub Date : 2022-10-25 , DOI: 10.1002/open.202200181
Kit-Kay Mak _{1,

2,

3} , Zhang Shiming ₃ , Ola Epemolu ₄ , Albena T Dinkova-Kostova _{5,

6} , Geoffrey Wells ₇ , Irina G Gazaryan _{8,

9,

10} , Raghavendra Sakirolla ₁₁ , Zulkefeli Mohd _{1,

2} , Mallikarjuna Rao Pichika _{1,

2}

Affiliation

Pharmaceutical Chemistry Department, International Medical University, 126 Jalan Jalil Perkasa 19, Bukit Jalil, 57000, Kuala Lumpur, Malaysia.
Centre of Excellence for Bioactive Molecules and Drug Delivery, Institute for Research, Development, and Innovation (IRDI), International Medical University, 126 Jalan Jalil Perkasa 19 Bukit Jalil, 57000, Kuala Lumpur, Malaysia.
School of Postgraduate Studies, International Medical University, 126 Jalan Jalil Perkasa 19 Bukit Jalil, 57000, Kuala Lumpur, Malaysia.
Principal research scientist- in vitro/in vivo DMPK, Charles River Laboratories Edinburgh Ltd, Tranent, East Lothian, Scotland, UK.
School of Medicine, Jacqui Wood Cancer Centre, University of Dundee, Dundee, Scotland, UK.
Departments of Medicine and Pharmacology and Molecular Sciences, Johns Hopkins University, Baltimore, MA, USA.
UCL School of Pharmacy, University College London, London, WC1N 1AX, UK.
Faculty of Biology and Biotechnology, National Research University Higher School of Economics, Moscow, Russia.
Department of Chemical Enzymology, M.V. Lomonosov Moscow State University, Moscow, Russia.
Department of Chemistry and Physical Sciences, Pace University, Pleasantville, NY, USA.
Department of Chemistry, Central University of Karnataka, Gulbarga, Karnataka, India.

2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophenes activate NRF2 via a non-electrophilic mechanism. They inhibit LPS_Ec-stimulated inflammation in macrophages and are moderately stable in liver microsomes. The most active compounds′ binding interactions and conformations with KEAP1 were predicted using docking and molecular dynamics studies.

中文翻译：

2-氨基-4,5,6,7-四氢苯并[b]噻吩衍生的 NRF2 激活剂的合成和抗炎活性

2-氨基-4,5,6,7-四氢苯并[ b ]噻吩通过非亲电机制激活NRF2。它们抑制巨噬细胞中 LPS _Ec刺激的炎症，并且在肝微粒体中具有中等稳定性。通过对接和分子动力学研究预测了最活跃的化合物与 KEAP1 的结合相互作用和构象。

更新日期：2022-10-27

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