INQUISAL   20936
INSTITUTO DE QUIMICA DE SAN LUIS "DR. ROBERTO ANTONIO OLSINA"
Unidad Ejecutora - UE
artículos
Título:
Experimental and theoretical study of the structural features of Vismodegib molecule
Autor/es:
TUTTOLOMONDO, MARIA E.; ALVIRA, FERNANDO C.; ALONSO, SILVIA DEL V.; CALIENNI, M. NATALIA; MONTANARI, JORGE
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2020 vol. 1205
ISSN:
0022-2860
Resumen:
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.