@article{Bendi_Yadav_Tiwari_Bhathiwal_Afshari_Rao_2024, title={One-Pot Strategic Synthesis of 1,3,5-Pyrazoline Derivatives using NiFe2O4.Cu(OH)2 Magnetic Nanocomposite as Heterogeneous Catalyst and their Theoretical Studies as Antifungal Agents}, volume={14}, url={https://oiccpress.com/iranian-journal-of-catalysis/article/one-pot-strategic-synthesis-of-135-pyrazoline-derivatives-using-nife2o4-cuoh2-magnetic-nanocomposite-as-heterogeneous-catalyst-and-their-theoretical-studies-as-antifungal-agents/}, DOI={10.57647/j.ijc.2024.1402.10}, abstractNote={  Continued research on pyrazoline derivatives with excellent biological activities has encouraged us to design and synthesize 1,3,5-trisubstituted pyrazoline series introducing NiFe2O4.Cu(OH)2 magnetic nanocomposite as a heterogeneous catalyst by the combination of highly substituted aryl aldehydes, substituted acetophenones, and acetyl hydrazine hydrate under ultrasound irradiation at 50oC. The NiFe2O4.Cu(OH)2 magnetic nanocomposite materials are characterized by X-ray diffraction and Transmission electron microscopy. The characterized title compounds were studied for theoretical DFT studies using Spartan-14 software and molecular docking studies with Autodock Vina and Discovery Studio software to examine their antifungal activity efficiency against CaCYP51 (PDB ID-5EQB).   Highlights   ·         NiFe2O4.Cu(OH)2 nanocomposite was synthesized and characterized. ·         The synthesized nanocomposite was used as a powerful heterogeneous catalyst. ·         Synthesis of 1,3,5-trisubstituted pyrazoline derivatives was done using NiFe2O4.Cu(OH)2 catalyst under the irradiation of ultrasound ·         Recyclability of NiFe2O4.Cu(OH)2 catalyst was investigated. ·         The synthesized nanocomposite was studied for theoretical DFT studies.  }, number={2}, journal={Iranian Journal of Catalysis}, publisher={OICC Press}, author={Bendi, Anjaneyulu and Yadav, Priyanka and Tiwari, Aditi and Bhathiwal, Anirudh Singh and Afshari, Mozhgan and Rao, G. B. Dharma}, year={2024}, month={May}, keywords={Heterogeneous catalyst, Nano composite, Molecular docking, Pyrazoline, DFT method, Antifungal Activity} }