One-pot synthesis and molecular docking study of pyrazoline derivatives as an anticancer agent

Abstract

Background: Pyrazoline is a series of heterocyclics with an N–N bond linkage, which is the determining factor in their biological activities, including anticancer. Objectives: This research aims to synthesise pyrazoline derivative compounds with anticancer potential. Method: 4-Metoxyacetophenon, halogen-substituted benzaldehyde, and phenylhydrazine were used to prepare pyrazoline derivatives (4a, b) under basic conditions using a microwave-assisted, one-pot, three-component reaction method. UV, FTIR,1H-NMR, and HRMS spectrometers were used to confirm the molecular structure of pyrazolines (4a, b) using their UV, FTIR,1H-NMR, and HRMS spectra. The anticancer activity of the compounds (4a, b) was evaluated using molecular docking studies to observe the receptor-ligand interaction of the compounds with the Estrogen Receptor Erα. Result: The pyrazoline (4a, b) produced positive results, with approximately 40% yield. It can be used as an anticancer agent due to its binding free energy values of-9.74 and-9.29 respectively, and a receptor-ligan interaction. Conclusion: New pyrazolines (4a, b) have been successfully synthesised with good yields through the one-pot three-component reaction and have potential as anti-breast cancer agents because of their good affinity for the ERα evidenced by the negative binding free energy values and receptor-ligand interactions that are similar to natural ligand, 4-OHT.