One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 3051-09-0, Name is Murexide, formurla is C8H8N6O6. In a document, author is Litvinov, R. A., introducing its new discovery. SDS of cas: 3051-09-0.
Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example
Protein glycation and the formation of advanced glycation end products (AGEs) play an important role in the pathogenesis of diabetes mellitus (DM) complications, neurodegenerations, and age-related diseases. A model to predict antiglycation activity can reduce the costs and increase the productivity and quality of preclinical screening studies of new compounds. Azolo[5,1-c][1,2,4]triazines and azolo[1,5-a]pyrimidines are well known as biologically active compounds, which additionally have antiglycation properties. A number of 4-hydroxy-4H-azolo-1,4-dihydro[5.1-c]-1,2,4-triazines were selected for designing a prediction model. Azolotriazine derivatives were found to exert an antiglycation effect, inhibiting glycation of bovine serum albumin (BSA) with glucose and specific END fluorescence with equal or greater efficiency as compared with aminoguanidine. The activity range at 1000 mu M was estimated at 23.0-71.6% for variously substituted derivatives (30.3 +/- 1.2% for aminoguanidine). The highest activity was observed for 4-hydroxy-3-cyano-1,4-dihydro-1,2,4-triazolo[5.1-c]1,2,4-triazine. In all but one compound (aminoguanidine), antiglycation activity correlated with the energy difference increment ((HOMO – LUMO)) between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO); the difference was established by a PM3 semiempirical method. Artificial neural network modeling was used to develop a mathematical model that describes the dependence of antiglycation activity on the calculated energies. The E-LUMO and increment ((HOMO – LUMO)) energies were found to make the largest contribution to the activity. The model can be used to predict antiglycation activity.
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Reference:
Pyrimidine | C4H4N2 – PubChem,
,Pyrimidine – Wikipedia