Structure-based virtual screening for novel p38MAPK inhibitors and their biological evaluation
Preprint |
10.55415/deep-2023-0056.v1
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Abstract
Mitogen-activated protein kinases (MAPK) are a group of serine-threonine protein kinases that can be activated by extracellular stimuli. p38α(MAPK14) affects major disease processes, 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 serious side effects. We developed a multi-step receptor structure-based virtual screening method to screen potential bioactive molecules from SPECS and our libraries of MCDB. Compound 10 was identified as a promising p38α inhibitor, which may be used in the treatment of p38αMAPK pathway-related diseases, but further exploration is needed.
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- 25 Oct 2023 08:57 Version 1
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