Application of 288-42-6. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Conformational shifts of stacked heteroaromatics: vacuum vs. water studied by machine learning. Author is Loeffler, Johannes R.; Fernandez-Quintero, Monica L.; Waibl, Franz; Quoika, Patrick K.; Hofer, Florian; Schauperl, Michael; Liedl, Klaus R..
Stacking interactions play a crucial role in drug design, as we can find aromatic cores or scaffolds in almost any available small mol. drug. To predict optimal binding geometries and enhance stacking interactions, usually high-level quantum mech. calculations are performed. These calculations have two major drawbacks: they are very time consuming, and solvation can only be considered using implicit solvation. Therefore, most calculations are performed in vacuum. However, recent studies have revealed a direct correlation between the desolvation penalty, vacuum stacking interactions and binding affinity, making predictions even more difficult. To overcome the drawbacks of quantum mech. calculations, in this study we use neural networks to perform fast geometry optimizations and mol. dynamics simulations of heteroaromatics stacked with toluene in vacuum and in explicit solvation. We show that the resulting energies in vacuum are in good agreement with high-level quantum mech. calculations Furthermore, we show that using explicit solvation substantially influences the favored orientations of heteroaromatic rings thereby emphasizing the necessity to include solvation properties starting from the earliest phases of drug design.
In addition to the literature in the link below, there is a lot of literature about this compound(Oxazole)Application of 288-42-6, illustrating the importance and wide applicability of this compound(288-42-6).
Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem