It is of great of importance to better understand biological activity of the drug and to develop new tyrosine kinase inhibitors. Furthermore, we discuss the pH condition where the protonated –NH + and C=N + forms occur and indicate the spectral changes characteristic for the erlotinib protonation. The present considerations show vibrational structure of erlotinib and details of its molecular geometry. Additionally, the performed DFT theoretical calculations in vacuum and PCM models support the interpretation of vibrational spectra and give insight into an optimized spatial configuration of the investigated drug.
In this study, we provide the first Fourier-transform infrared absorption spectroscopy (FTIR) and Raman spectroscopy (RS) analysis of a vibrational fingerprint of erlotinib, a drug which is applied in non-small cell lung cancer therapy, in solid state and solution in different pH conditions.
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