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

Authors

• Anjaneyulu Bendi ¹
• Priyanka Yadav ²
• Aditi Tiwari ³
• Anirudh Singh Bhathiwal ³
• Mozhgan Afshari * ⁴
• 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.

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 50^oC. 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.

Graphical Abstract

Keywords

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