Molecular vibrations of cancer treatment drug ‘Sorafenib Tosylate’ revealed by FTIR and Raman spectroscopy

Abstract Sorafenib Tosylate (ST), a kinase inhibitor, is an anti-cancer agent that prevents abnormal proteins from signaling cancer cells to proliferate. Novel Fourier Transform Infra-Red (FTIR) and Raman spectroscopies, covering 200–4000 cm −1 , were analyzed to understand the dynamics of this molecule. Numerous peaks in the FTIR and Raman spectra were assigned based on Density Functional Theory (DFT) calculations with three types of basis sets: 3–21G, 6−31G(d), and 6−31+G(d,p). The scale factor of 0.94955, closest to the ideal value of 1.0 for 3–21G, was determined by excluding intramolecular hydrogen-bond frequencies from our limited dataset. We accurately assigned the IR and Raman bands to the ST molecule by corroborating the recorded spectra with calculated DFT spectra. The findings of this study can provide valuable insights into current research on cancer treatment with kinase inhibitors.