Vibrational spectral analysis of Sorafenib and its molecular docking study compared to other TKIs

• Published in: Journal of molecular structure 2022-01, Vol.1248, p.131507, Article 131507
• Main Authors: Stăncioiu, Laurențiu, Gherman, Ana Maria Raluca, Brezeștean, Ioana, Dina, Nicoleta Elena
• Format: Article
• Language: English
• Subjects: Density functional theory; Molecular docking; Raman; Sorafenib; Tyrosine kinase inhibitor; VEGF receptor
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.131507

•Structural and vibrational Raman and IR data were reported for Sorafenib molecule.•A monomer, a trimer and a five molecules pack models were used to predict the Raman and IR spectral profiles calculated by DFT methods.•Sorafenib, Lenvatinib, Pazopanib, Sunitinib, Motesanib, and Axitinib were docked to VEGFR-1, VEGFR-2, and VEGFR-3. In this study, a vibrational spectral analysis of Sorafenib was assessed, along with Density Functional Theory (DFT) and molecular docking calculations, for determining its spectroscopic profile and binding affinity. Fourier-Transform Infrared (FTIR) and Raman spectroscopies were employed and a full spectroscopic characterization of Sorafenib molecule is reported for the first time. For DFT calculations, three models were chosen– a monomer, a trimer, and a five molecules pack model. By corroborating the recorded spectral results with DFT calculated spectra, we were able to accurately assign the IR and Raman bands specific to Sorafenib's molecule. Moreover, it was shown that the theoretical structural parameters of the pack model are best corresponding to the experimental structure of Sorafenib. Additionally, we pursued to predict by molecular docking calculations the ligand with the best affinity from a list of tyrosine kinase inhibitors (TKIs): Sorafenib, Lenvatinib, Pazopanib, Sunitinib, Motesanib, and Axitinib, to a class of receptors for vascular endothelial growth factor (VEGFR).