Reference of 17057-04-4, Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics.In a document type is Article, and a compound is mentioned, 17057-04-4, 4-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-benzoicacid, introducing its new discovery.
Docking and quantum mechanic studies on cholinesterases and their inhibitors
Docking studies and density functional theory (DFT) calculations were made for 88 N-aryl derivatives and for some acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) residues. Based on this information, some compounds were synthesized and tested kinetically in vitro as AChE inhibitors. Finally, some chemical properties of the N-aryl derivatives were calculated: partition coefficient (pi) and molecular electrostatic potentials (MESPs) whereas their electronic effects (rho) were taken from the literature. The results showed that all compounds act inside the AChE gorge, making pi-pi interactions and hydrogen bonds with Trp86 and Ser203 and by high HOMO energies of Ser2003 and high LUMO energies of N-aryl derivatives. These theoretical calculations for AChE are in agreement with the experimental data, whereas such calculations for BChE do not show the same behavior which could be due to in spite of both cholinesterase enzymes displaying similar functional activities they do possess important structural differences at their catalystic sites.
Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law.Reference of 17057-04-4. In my other articles, you can also check out more blogs about 17057-04-4
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Pyrroline – Wikipedia,
1-Pyrroline | C4H7N – PubChem