因此,选择Bcl-2和Bax凋亡相关蛋白以及Nrf2和HO-1抗氧化相关蛋白,通过分子对接的方式,研究并模拟药根碱与蛋白靶点的结合作用。如图5所示,药根碱可以通过氢键与Bcl-2(PDB ID:3ey6)、Bax(PDB ID:6hph)、Nrf2(PDB ID:7ofe)和HO-1(PDB ID:7cka)相互作用。药物与蛋白质之间的结合能越低,两者之间的亲和力越...
图7. 通过对接模拟化合物4与HO-1和HO-2的结合构象。(a) 化合物4在HO-1中的对接构象及其与QC-80(PDB 编号3HOK的原配体)的构象比对。蛋白质残基以灰色棒状表示,QC-80和化合物4分别以绿色和洋红色表示。HO-1的“西部区域”和“东北区域”分别由黑色和红色标记的残基显示。氢键以青色虚线表示。(b) 化合物4...
The target protein crystal structures of Keap1 protein as well as the NEMO/IKKβ structures were downloaded from the PDB database and subsequently visualized separately using pymol. Next, the ligands were docked to the receptors using Autodock vina 1.1.2 and the docking results were analyzed ...
Structures that were found to be probably able to bind with NFκB (PDB ID: 1NFK; blue structures) and H+, K+-ATPase (PDB ID: 5YLV, green structure) according to the preliminary PharmMapper-based virtual screening alongside. Full size image ...
Then, the NRF-2 domain was transferred from PDB (http://www.rcsb.org/). PyMOL was next employed as a way to remove water and phosphate in the proteins, and AutoDockTools 1.5.6 was then used to find the active pocket. Finally, we ran the Vina script to be able to assess and ...
TLR4 (PDB ID 3VQ2) Morroniside (CID 11228693) −8.2 O (Arg 106) 3.0 O (Asp 99) 2.9 4. Discussion In this study, the anti-inflammatory and antioxidant potential of morroniside was demonstrated in an LPS-treated RAW 264.7 macrophage model. The phenotype and phagocytic activity of RAW 264.7...
Crystal structures of FCHO1 domain were modelled using PyMol software with the mutalyzer wizard55. Mu homology domain ofDanio reriowith bound Eps15 peptide (5JP2;https://doi.org/10.2210/pdb5JP2/pdb) and human FCHO2 F-Bar domain (2v0O;https://doi.org/10.2210/pdb2V0O/pdb) were chose...
The Rossmann fold is one of the three most highly represented folds in the Protein Data Bank (PDB). A subset of the proteins that adopt the Rossmann fold also bind to nucleotide cofactors such as FAD and NAD(P) and function as oxidoreductases. These Rossmann folds can often be identified ...
血红素加氧酶(heme oxygenase, HO)是血红素分解代谢过程中的限速酶，人体内的CO主要是由血红素氧化酶(HO)代谢产生的。HO有三种类型:氧应激诱导型(HO-1)、组成型 (HO-2)及尚未明确的HO-3。物质简介 血红素加氧酶1（英语：heme oxygenase 1，缩写HMOX1或HO-1）是一种血红素加氧酶（EC 1.14.99.3），是...