Computational Studies Devoted to the Catalytic Mechanism of Threonine Aldolase, a Critical Enzyme in the Pharmaceutical Industry to Synthesize 尾-Hydroxy-伪-amino Acids was written by Rocha, Juliana F.;Sousa, Sergio F.;Cerqueira, Nuno M. F. Sousa A.. And the article was included in ACS Catalysis in 2022.Computed Properties of C8H10NO6P The following contents are mentioned in the article:
The catalytic mechanism of threonine aldolase (TA) was herein studied in at. detail employing the computational ONIOM hybrid QM/MM methodol. TA is a PLP-dependent enzyme that catalyzes the retro-aldol cleavage of threonine into glycine and acetaldehyde, as well as the reverse reaction. This enzyme is currently seen as the optimal approach for the regioselective synthesis of 尾-hydroxy-伪-amino acids (HAAs), which are very difficult to obtain by standard methods. The results obtained herein show that the catalytic mechanism of TA occurs in three steps: (i) deprotonation of the hydroxyl group of EA1, (ii) covalent bond cleavage, and (iii) hydrolysis. According to the Gibbs free energy profile, the rate-limiting step of the catalytic process is the covalent bond cleavage, which results in the formation of acetaldehyde. The calculated energy barrier for this step is 16.7 kcal mol-1, which agrees very well with the kinetic data available in the literature (17.4 kcal mol-1). All these results can now be used for the optimization of the synthesis of HAAs that serve as building blocks of several com. drugs, such as antibiotics, immunosuppressants, and the anti-Parkinson鈥瞫 disease drug
(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate (cas: 54-47-7) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Halopyridines are particularly attractive synthetic building blocks in a variety of cross-coupling methods, including the Suzuki-Miyaura cross-coupling reaction.Computed Properties of C8H10NO6P