Experimental and theoretical study of the structural features of Vismodegib molecule

CALIENNI, M. NATALIA; TUTTOLOMONDO, MARIA E.; ALONSO, SILVIA DEL V.; MONTANARI, JORGE; ALVIRA, FERNANDO C.

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 2020 vol. 1205

0022-2860

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.