Bala, Snega published the artcileMolecular characterization and identification of copper transport in Wilson disease, Quality Control of 40180-04-9, the main research area is ATP7B diuretic copper mol docking Wilson disease.
Wilson’s disease or hepatolenticular degeneration in an autosomal recessive genetic disorder in which copper accumulates in tissues. The condition is due to mutations in Wilson disease protein (ATP7B). A special feature of WD is that medical therapy is used to treat presymptomatic as well as symptomatic individuals, and hepatic transplantation can reverse the metabolic abnormality. In the present research work, an attempt has been made to map the binding site residues of ATP7B protein (receptor). The 3D structure of the monomeric protein was not yet not been exptl. elucidated for which the theor. structure was determined by homol. modeling using 2UVC as template and the structure was validated and refined by SAVS and MODELLER. The generated 3D structure of ATP7B protein was solvated at 310k and energy minimized using Gromacs. Similarly, 2D structures of several diuretic compounds were retrieved, refined and energy minimized using Arguslab software. The diuretic compounds were then subjected to analyze their adsorption, distribution, metabolism, excretion and their toxicity properties. This anal. was done using the online server PREADME/TOX. The protein-ligand interactions between the ATP7B protein and the diuretic compounds were analyzed using Autodock – PyRx and the docking models were visualized and analyzed by PyMol. Based on the output of the docking models and the binding energies the best lead compound was determined which can be used for fighting against the Wilson disease.
Journal of Computational Methods in Molecular Design published new progress about Asteraceae. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Quality Control of 40180-04-9.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem