Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation

Announcing a new publication for Acta Materia Medica journal. Mitogen-activated protein kinases (MAPKs) are a group of serine-threonine protein kinases that can be activated by extracellular stimuli. MAPK14 (p38α) affects major disease processes, while inhibition of p38α has been shown to have potential therapeutic effects. Many inhibitors targeting p38α have entered clinical trials but have a long development cycle and severe side effects. The authors of this article developed a multi-step receptor structure-based virtual screening method to screen potential bioactive molecules from SPECS and MCDB libraries. Compound 10 was identified as a promising p38α inhibitor that may be used in the treatment of p38αMAPK pathway-related diseases, but corollary studies are warranted.

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eISSN 2737-7946

Qinwen Zheng, Yumeng Zhu and Aoxue Wang et al. Structure-based virtual screening for novel p38 MAPK inhibitors and a biological evaluation. Acta Materia Medica. 2023. Vol. 2(3):377-385. DOI: 10.15212/AMM-2023-0028