Tighadouini, Said published the artcileNovel β-keto-enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies, Synthetic Route of 1468-83-3, the main research area is antibacterial antifungal crystal structure mol docking pharmacol SAR DFT; keto enol pyrazole derivative preparation.
A new family of promising inhibitors bearing β-keto-enol functionality with greatly improved pharmacophore properties has been prepared Herein, a series of novel derivatives of β-keto-enol group embedded with pyrazolic moiety has been designed and synthesized via a one-step procedure using mixed Claisen condensation in the attempt to develop potential antifungal agents. The structures of the synthesized compounds were confirmed by elemental anal., FT-IR, ESI/LC-MS, and 1H and 13C NMR. In addition, X-ray diffraction anal. (XRD) was used to determine the single crystal structure of compound I. All of the new compounds have been evaluated for their in vitro antifungal and antibacterial activities. Interestingly, the results indicate that most of the compounds display notable antifungal activity close to that of the benomyl fungicide taken as the standard drug. For the most active compound and for benomyl, a correlation has been evidenced between the exptl. antifungal activity and the theor. predictions by DFT calculations and mol. docking against Fgb1 protein.
Journal of Chemical Information and Modeling published new progress about Antibacterial agents. 1468-83-3 belongs to class benzothiophene, name is 3-Acetylthiophene, and the molecular formula is C6H6OS, Synthetic Route of 1468-83-3.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem