Spectroscopic analysis (FT-IR, FT-Raman and NMR) and molecular docking study of ethyl 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-acetate

• FT-IR, FT-Raman, NMR spectral analyses were reported.
• The charge transfers within the molecule are studied with the aid of NBO analysis.
• NLO calculations reveal the nonlinear optical material characters of the compound.
• MEP reveals the localization of negative and positive charges.
• Docking results suggest that the compound might exhibit inhibitory activity against pyrrole inhibitor.

The vibrational wavenumbers, molecular structure, MEP, NLO, NBO and HOMO, LUMO analysis of Ethyl 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-acetate (EPDA) were reported. The change in electron density in the antibonding orbitals and stabilization energies have been calculated by NBO analysis to give clear evidence of stabilization in the hyperconjugation of hydrogen bonded interaction. The difference in HOMO and LUMO energy support the charge transfer interaction within the molecule. NMR studies and Fukui functions are also reported. From molecular electrostatic potential plot it is evident that the negative charge covers the carbonyl groups, phenyl rings and the positive region is over the CH2 groups with the acetate group. Molecular docking studies shows that the title compound forms a stable complex with pyrrole inhibitor and gives a binding affinity value of −8.3 kcal/mol and the results suggest that the compound might exhibit inhibitory activity against pyrrole inhibitor.

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