Synthesis, biological screening, POM, and 3D-QSAR analyses of some novel pyrazolic compounds.

A series of new pyrazolic heterocyclic compounds were prepared in good and excellent yields and characterized by proton and carbon nuclear magnetic resonance, infrared, and mass spectroscopy studies. These products were screened in vitro against three bacterial pathogens, namely Bacillus subtilis, Micrococcus luteus, and Escherichia coli and antifungal potential, against Fusarium oxysporum f.sp.albedinis. A considerable and excellent activity was recorded with respect to the two studied microorganisms. A good correlation was obtained between the experimental results and the theoretical predictions of bioavailability using Petra/Osiris/Molinspiration suite (Petra/Osiris/Molinspiration containing Lipinski's rule-of-five). The quantitative structure activity relationship approach has been analyzed to support the Petra/Osiris/Molinspiration results and composite indexes of some quantum chemical parameters were constructed in order to characterize the inhibition performance of the tested molecules. [ABSTRACT FROM AUTHOR]