FT-IR, Raman, RRS measurements and DFT calculation for doxorubicin.
Doxorubicin (DOXO) is a powerful anthracycline antibiotic used to treat many human neoplasms, including acute leukemias, lymphomas, stomach, breast and ovarian cancer, and bone tumors, yet causing cardiotoxicity at the same time. For this reason, there is a great interest in medical field to gain deep insight and knowledge of this molecule. Raman, Fourier Transform Infrared (FT-IR) absorption spectroscopy, and Resonance Raman scattering were performed for the vibrational characterization of DOXO molecule. Density function theorem (DFT) modeling of Raman and FT-IR spectra were used for the assignment of the vibrational frequencies. The optimized molecular structured was obtained, first, on the basis of potential energy distribution. The simulation for vibrational bands is based on the calculations for internal force constants and potential energy distribution matrices. The calculated DOXO vibrational bands show qualitative agreement with the experimental observations (FT-IR absorption and Raman scattering).
Das
Gobind
G
Nanofabrication Division, Nanobiotech Facility, Istituto Italiano di Tecnologia, Via Morego 30, Genoa, Italy. gobind.das@iit.it
Nicastri
Annalisa
A
Coluccio
Maria Laura
ML
Gentile
Francesco
F
Candeloro
Patrizio
P
Cojoc
Gheorghe
G
Liberale
Carlo
C
De Angelis
Francesco
F
Di Fabrizio
Enzo
E
D000818:Animals; D000900:Anti-Bacterial Agents / Q000737:chemistry*; D004317:Doxorubicin / Q000737:chemistry*; D006801:Humans; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D000900:Anti-Bacterial Agents; D004317:Doxorubicin