Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. , Recommanded Product: 3,4-Dimethoxybenzoic acid, 93-07-2, Name is 3,4-Dimethoxybenzoic acid, molecular formula is C9H10O4, belongs to thiomorpholine compound. In a document, author is Ganou, C. A., introduce the new discover.
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.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 93-07-2. Recommanded Product: 3,4-Dimethoxybenzoic acid.
Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem