Overexpression of EGFR is observed in 50% of non-small cell lung cancers (NSCLCs). Erlotinib, known also as TARCEVA (see Figure 1 for molecular structure), is one of the drugs with particular activity against epidermal growth factor receptor (EGFR) activation. Therefore, there is a great interest in creating extremely sensitive and specific drugs that could be used in cancer therapy. Studies have shown that an accumulation of genetic and epigenetic mutations is one of the most serious factors promoting cancer disease. In the last few decades, scientific research focused on understanding tumor formation. 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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