划痕实验结果表明:目标化合物ZXM-14在两种浓度下均能抑制A549细胞的迁移,并呈现浓度依赖性.以文献报道的PI3K受体蛋白(PDB ID code:4L23)作为对接模型,研究了化合物ZXM-14与PI3K晶体蛋白的分子模拟对接.结果表明ZXM-14符合PI3K抑制剂的结合模式.本文设计并合成了一系列的嘧啶类化合物,活性测试结果表明具有较好的体外...
disparate, enzyme-bound PI3Kγ inhibitors, including AZ2 (1, Figure 1a) a close analogue of the more potent AZD-3458 (2, Figure 1a) in which the isoindolinone methyl sulfone substituent is replaced by a methyl group bound to mouse PI3Kδ (mPI3Kδ, Protein Data Bank (PDB) code 6FTN)...
In order to understand the PI3K and mTOR protein-binding modes of DHW-208, we performed molecular docking analysis on the active pocket of the PI3K (PDB code: 3l08) and mTOR (PDB code: 4JT6) crystal structure (Fig. 5c, d). We noted that DHW-208 forms multiple hydrogen bonds with Ser...
code:4JPS),m‑TOR蛋白晶体结构(PDB code:4JT6)从RCSB蛋白数据库提供。在分子对接时, 除去蛋白晶体中的水分子并添加氢原子,对接binding site值为其余参数为系统默 认值。其对接结果如图1所示。 [0314]从图中可以观察到,化合物分子14h与目标PI3Kα/m‑TOR蛋白结合相互作用的模拟 示意图。化合物14h可以和PI3...
These values were converted into heat map values and are shown on the p110α crystal structure (PDB ID code 2RD0) with the PI3K inhibitor PIK-90 from the p110γ cocrystal structure (PDB ID code 2CHX) overlaid by structural alignment. Discussion We describe here the development of a ...
For C2, we found that the atomic model of the yeast C2 solved by X-ray crystallography (PDB code: 5DFZ) can be docked into our EM map as a rigid body with a cross correlation coefficient of 0.83 (Figure 2B and 2D). The model and the map agree in most of the features. There- ...
In addition, crystal structures of PI3K-α co- crystalized with different ligand were downloaded from PDB (Table 1). The PLIF method summarized the cru- cial interactions from the complexes using a fingerprint scheme, which reveals binding site residues interact with Swlieghrai7nc74hd,s...
The conjugates are designed and docked with the proteins selected for each target like PI3K (PDB ID;2JDO), AKT (PDB ID;3APF), mTOR (PDB ID;4JST). The conjugates with higher docking scores are taken for ADME studies and molecular dynamics. Stearic, lauric, palmitic, myristic and linolenic...
Compared to the PI3Kα pc crystal structure (PDB code: 4JPS), the PI3Kα pc F930V-I800M-V850W-W780K-R770E-E798I complex structures maintain the same typical kinase fold. We did not observe large conformational changes in the kinase domain upon introducing these mutations. On the other...
Chemical active ingredientkey targetPDB IDcombined energy Puerarin AKT1 3MVH −10.4 tectoridin AKT1 3MVH −10.2 tectoridin MMP9 4H3X −10.1 quercetin AKT1 3CQU −9.9 Luteolin MMP9 1GKC −9.9 kaempferol AKT1 3CQU −9.8 quercetin TNF 6× 81 −9.8 Luteolin AKT1 3CQU −9.6 Luteol...