Experimental and theoretical study of the structural features of Vismodegib molecule

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.Graphical abstract
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research