Synthesis, X-ray, Hirshfeld surface analysis, computational investigations, electrochemical analysis, ADME investigations, and insecticidal activities utilized docking simulation of kite-like 2,4,6-triarylpyridine

Abstract

In this study, we synthesized the new 2,4,6-triaryl pyridine through reacting alkoxy chalcone with ammonium acetate, followed by extensive characterization utilizing a variety of spectral techniques such as FT-IR, NMR, Mass, and X-ray analysis. In addition, a comparison was made between the compound's X-ray structure and its optimized molecular structure based on bond lengths and angles. Furthermore, theoretical investigations were conducted to elucidate the physical properties of both the starting compounds and the produced compound and to study their electrochemical behavior to understand their oxidation and reduction processes. The ADME analysis showed the insolubility of this compound and directed us to use it in insecticidal activities on two insect species, Plodia interpunctella, and Nilaparvata lugens. The results showed efficacy comparable to the Thiamethoxam drug and its biological results were confirmed with molecular docking simulation on different proteins.