Experimental and theoretical study of the structural features of Vismodegib molecule

We have characterized the structure of Vismodegib, a novel chemotherapeutic agent, recently approved for the treatment of advanced stages of basal cell carcinoma. This article discusses the characterization with theoretical and experimental basis of Vismodegib, providing a thorough insight knowledge of the drug itself. The energy of the structure was minimized employing a commercial code, and different approaches were used to determine the bond distances and hyperconjugative interactions. The information obtained by theoretical calculation was correlated with experimental data of vibrational spectroscopies: FTIR and Raman. The main vibrational modes were theoretically evaluated and correlated with experimental data.