Experimental and theoretical study of the structural features of Vismodegib molecule

M. NATALIA CALIENNI; M. E. TUTTOLOMONDO; SILVIA DEL V. ALONSO; JORGE MONTANARI; F. C. ALVIRA

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2019 vol. 1205

0022-2860

We have characterized the structure of Vismodegib, a novel chemotherapeutic agent, recentlyapproved 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.