TY - EJOUR
AU - Bendi, Anjaneyulu
AU - Yadav, Priyanka
AU - Tiwari, Aditi
AU - Bhathiwal, Anirudh Singh
AU - Afshari, Mozhgan
AU - Rao, G. B. Dharma
PY - 2024
DA - May
TI - 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
T2 - Iranian Journal of Catalysis
VL - 14
L1 - 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/
DO - 10.57647/j.ijc.2024.1402.10
N2 -   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.  
IS - 2
PB - OICC Press
KW - Heterogeneous catalyst, Nano composite, Molecular docking, Pyrazoline, DFT method, Antifungal Activity 
EN -