10.57647/j.ijc.2024.1402.10

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

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  • Anjaneyulu Bendi1,
  • Priyanka Yadav2,
  • Aditi Tiwari3,
  • Anirudh Singh Bhathiwal3,
  • Mozhgan Afshari4,
  • G. B. Dharma Rao*5,
  1. Department of Chemistry, Presidency University, Rajanukunte, Itgalpura, Bangalore, 560064, Karnataka, India.
  2. Department of Chemistry, Faculty of Science, SGT University, Chandu-Budhera, Gurugram -122505, Haryana, India.
  3. Intertek India, Udyog Vihar, Phase I, Dundahera Village, Gurugram, Haryana- 122001, India.
  4. Department of Chemistry, Shoushtar Branch, Islamic Azad University, Shoushtar, Iran.
  5. Department of Chemistry, Kommuri Pratap Reddy Institute of Technology, Hyderabad-500088, India.
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Published in Issue 2024-05-10

How to Cite

Bendi, A., Yadav, P., Tiwari, A., Bhathiwal, A. S., Afshari, M., & Rao, G. B. D. (2024). 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. Iranian Journal of Catalysis, 14(2). https://doi.org/10.57647/j.ijc.2024.1402.10
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Abstract

 

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.

 

Keywords

  • Antifungal Activity,
  • DFT method,
  • Heterogeneous catalyst,
  • Molecular docking,
  • Nano composite,
  • Pyrazoline
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