The main research directions are chemical synthesis, new energy materials, nano-ceramics, nano-hybrid composite materials, preparation and modification of special coatings, and research on the structure and performance of functional materials. 115-86-6, Name is Triphenyl phosphate, molecular formurla is C18H15O4P. In a document, author is Ganou, C. A., introducing its new discovery. Product Details of 115-86-6.
Docking analysis targeted to the whole enzyme: an application to the prediction of inhibition of PTP1B by thiomorpholine and thiazolyl derivatives
PTP1b is a protein tyrosine phosphatase involved in the inactivation of insulin receptor. Since inhibition of PTP1b may prolong the action of the receptor, PTP1b has become a drug target for the treatment of type II diabetes. In the present study, prediction of inhibition using docking analysis targeted specifically to the active or allosteric site was performed on 87 compounds structurally belonging to 10 different groups. Two groups, consisting of 15 thiomorpholine and 10 thiazolyl derivatives exhibiting the best prediction results, were selected for in vitro evaluation. All thiomorpholines showed inhibitory action (with IC50 = 4-45 M, Ki = 2-23 M), while only three thiazolyl derivatives showed low inhibition (best IC50 = 18 M, Ki = 9 M). However, free binding energy (E) was in accordance with the IC50 values only for some compounds. Docking analysis targeted to the whole enzyme revealed that the compounds exhibiting IC50 values higher than expected could bind to other peripheral sites with lower free energy, E-o, than when bound to the active/allosteric site. A prediction factor, E- (sigma(Eo) x 0.16), which takes into account lower energy binding to peripheral sites, was proposed and was found to correlate well with the IC50 values following an asymmetrical sigmoidal equation with r(2) = 0.9692.
Future efforts will undeniably focus on the diversification of the new catalytic transformations. These may comprise an expansion of the substrate scope from aromatic and heteroaromatic compounds to other hydrocarbons. 115-86-6, you can contact me at any time and look forward to more communication. Product Details of 115-86-6.
Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem