Dataset related to publication: "Bromo-substituted indirubins for inhibition of protein kinase-mediated signalling involved in inflammatory mediator release in human monocytes"

Dataset related to publication: Bachmann et al. "Bromo-substituted indirubins for inhibition of protein kinase-mediated signalling involved in inflammatory mediator release in human monocytes". Bioorganic Chemistry (2024) https://doi.org/10.1016/j.bioorg.2024.107470 Full Desmond MD simulation trajectories of the 10 replica simulations of compounds 1 and 2 bound to GSK-3beta (.zip files contain the -out.cms file and the trajectory) Maestro Glide XP docking output pose viewer files of compounds 1 and 2 for CDKs (PDB IDs in the filenames)(.maegz -files)本数据集关联发表学术文献：Bachmann等人题为《溴代靛玉红类（indirubins）化合物用于抑制人单核细胞（human monocytes）中炎症介质（inflammatory mediator）释放相关的蛋白激酶（protein kinase）介导信号通路》的研究，发表于《生物有机化学（Bioorganic Chemistry）》2024年，DOI：10.1016/j.bioorg.2024.107470。 针对与糖原合成激酶3β（GSK-3β）结合的化合物1和化合物2的10次复本分子动力学模拟的完整Desmond模拟轨迹文件：压缩包（.zip格式）内含-out.cms文件与轨迹文件。 针对细胞周期蛋白依赖性激酶（CDKs）的化合物1和化合物2的Maestro Glide XP分子对接（docking）输出构象查看器（pose viewer）文件，文件名中包含PDB编号（PDB ID），文件格式为.maegz。