Density Functional Theory, Spectroscopic and Receptor Binding Analysis of Pyriproxyfen - A Commercial Insect Growth Regulator

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

Automated summary

In this study, the spectroscopic investigation of pyriproxyfen (PYR) using density functional theory and experimental methods was conducted. The results showed that the lipophilicity of PYR is due to the polarizability and hyperpolarizabilities, leading to its acute aquatic toxicity. The UV-Visible spectra revealed the presence of pi -> pi* transition in PYR. The molecular docking analysis indicated the potential insecticidal activity of PYR and its possible interactions with mosquito juvenile hormone binding protein of aedes aegypti. The study also predicted the DNA-PYR interactions and carcinogenic properties of PYR molecule.