The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone(SMILESS: FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1,cas:86404-63-9) is researched.Name: 5-Methoxy-1H-indole-2-carbaldehyde. The article 《Structure-Based Optimization of Azole Antifungal Agents by CoMFA, CoMSIA, and Molecular Docking》 in relation to this compound, is published in Journal of Medicinal Chemistry. Let’s take a look at the latest research on this compound (cas:86404-63-9).
In a continuing effort to develop highly potent azole antifungal agents, the three-dimensional quant. structure-activity relationship methods, CoMFA and CoMSIA, were applied using a set of novel azole antifungal compounds The binding mode of the compounds at the active site of lanosterol 14α-demethylase was further explored using the flexible docking method. Various hydrophobic, van der Waals, π-π stacking, and hydrogen bonding interactions were observed between the azoles and the enzyme. Based on results from the mol. modeling, a receptor-based pharmacophore model was established to guide the rational optimization of the azole antifungal agents. Thus, a total of 57 novel azoles were designed and synthesized by a three-step optimization process. In vitro antifungal assay revealed that the antifungal activities of these novel azoles were greatly improved, which confirmed the reliability of the model from mol. modeling.
In addition to the literature in the link below, there is a lot of literature about this compound(1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone)COA of Formula: C10H7F2N3O, illustrating the importance and wide applicability of this compound(86404-63-9).
Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics