Nanoformulation for potential topical delivery of Vismodegib in skin cancer treatment.

Vismodegib (Erivedge®, Genentech) is a first-in-class inhibitor of the hedgehog signaling pathway for the treatment of basal cell carcinoma (BCC). The treatment currently consists of the oral administration of Erivedge® capsules. Although it has shown therapeutic efficacy in clinical trials, there are many side effects related to its systemic distribution.

Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO-LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3.

In the present article, the molecular structure of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3 was determined by ab initio (MP2) and DFT calculations using different basis sets. The infrared and Raman spectra for the liquid phase were also recorded and the bands observed were assigned to the vibrational normal modes. The experimental and calculations confirm the presence of two most stable conformers, one with pseudo anti-syn conformation and another with gauche-syn conformation.

Vibrational spectroscopy and conformation of S-ethyl thioacetate: CH3COSCH2CH3 and comparison with -C(O)S- and -C(O)O- compounds.

The molecular structure and conformational properties of S-ethyl thioacetate, CH3COSCH2CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and Raman). The experimental investigations were supplemented by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. Theoretical methods reveal two structures with Cs (anti, anti) and C1 (anti, gauche) symmetries.