Vibration properties of immune‐oncological drugs

Abstract

Inhibition of programmed cell death receptor-1 (PD-1) and its counterpart ligands PD-L1 and PD-L2 pathways by the US-FDA's approved monoclonal antibodies pembrolizumab and nivolumab has delivered breakthrough therapies against a wide range of cancers, being an important issue for clinical research. Although many structural properties of these drugs have been unveiled, only few studies were focused on their vibrational features. To fill this gap, quantum chemistry calculations are employed to depict the binding energetic modes of these antibody drugs in order to obtain their vibrational properties through a Raman scattering spectroscopy. Detailed interpretation of their harmonic vibrational wavenumbers is also presented, mainly those in the range 2,750 to 3,750 (1,200 to 1,750) cm À1 for the oncological drug pembrolizumab (nivolumab). We believe that our theoretical/computational results may be a new viable technique for improving the cancer disease therapies.