Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

• DOI: 10.1021/acs.jcim.8b00828
• Publication Date: 2019-04-02T02:29:00Z
• Authors: Said Tighadouini; Smaail Radi; Farid Abrigach; Redouane Benabbes; Driss Eddike; Monique Tillard
• Keywords: Moiety; Claisen condensation; Docking (animal)

A new family of promising inhibitors bearing β-keto–enol functionality with greatly improved pharmacophore properties has been prepared. Herein, a series novel derivatives group embedded pyrazolic moiety designed and synthesized via one-step procedure using mixed Claisen condensation in the attempt to develop potential antifungal agents. The structures compounds were confirmed by elemental analysis, FT-IR, ESI/LC-MS, 1H 13C NMR. In addition, X-ray diffraction analysis (XRD) was used determine single crystal structure compound 10. All have evaluated for their vitro antibacterial activities. Interestingly, results indicate that most display notable activity close benomyl fungicide taken as standard drug. For active benomyl, correlation evidenced between experimental theoretical predictions DFT calculations molecular docking against Fgb1 protein.