One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, SDS of cas: 17057-04-4, such as the rate of change in the concentration of reactants or products with time.In a article, mentioned the application of 17057-04-4, Name is 4-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-benzoicacid, molecular formula is C11H7NO4
Molecular modeling studies of N-substituted pyrrole derivatives-Potential HIV-1 gp41 inhibitors
2D-, 3D-QSAR and docking studies were carried out on 23 pyrrole derivatives, to model their HIV-1 gp41 inhibitory activities. The 2D, 3D-QSAR studies were performed using CODESSA software package and comparative molecular field analysis (CoMFA) technique, respectively. The CODESSA five-descriptor model has a correlation coefficient R2 = 0.825 and a standard deviation s2 = 0.132. The 3D-QSAR CoMFA study allowed to obtain a model showing a good correlative and predictive capability which statistical results, provided by a eight-component regression equation, are: R2 = 0.984, q2 = 0.463, s = 0.119. Docking studies were employed to determine probable binding conformation of these analogues into the gp41 active site using the AutoDock program whose results were found complementary with thus of 2D- and 3D-QSAR analysis. These findings provide guidance for the design and structural modifications of these derivatives for better anti-HIV-1 activity which is important for the development of a new class of entry inhibitors.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. SDS of cas: 17057-04-4, If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 17057-04-4, in my other articles.
Reference£º
Pyrroline – Wikipedia,
1-Pyrroline | C4H7N – PubChem