期刊
CHEMISTRYSELECT
卷 8, 期 41, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/slct.202301002
关键词
Computational chemistry; Electronic structure; Pyriproxyfen; Receptor-ligand binding; Vibrational spectroscopy
This study investigates the spectroscopic properties of pyriproxyfen using both theoretical and experimental methods. The results reveal the lipophilicity and aquatic toxicity of pyriproxyfen, as well as its potential as an insecticide. The study also suggests possible DNA interactions and carcinogenic properties of the compound.
In the present study, the spectroscopic investigation of pyriproxyfen (PYR) has been carried out using density functional theory and experimental methods. The FT-IR, 1H and 13C NMR spectra of PYR were recorded, interpreted and compared with the theoretical spectra. The polarizability and hyperpolarizabilities are responsible for higher lipophilicity which leads to the acute aquatic toxicity of the PYR molecule. The UV-Visible spectra of PYR exhibited the presence of pi -> ${\to }$pi* transition between the pi-orbitals of phenoxyphenyl and pyridyl ring. The standard entropy, heat capacity at constant volume and total energy have been computed to assess the toxicity of the compound. Molecular docking revealed the insecticidal potential of PYR owing to the presence of hydrogen bond interactions between PYR and mosquito juvenile hormone binding protein of aedes aegypti. The biophysical study predicts the possible DNA-PYR interactions and carcinogenic properties of PYR molecule. The structural and spectroscopic evaluation of Pyriproxyfen- a commercial insect growth regulator using computational and experimental methods predicts the environmental toxicity of the compound.image
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