FT-IR, Raman, RRS measurements and DFT calculation for doxorubicin

Gobind Das*, Annalisa Nicastri, Maria Laura Coluccio, Francesco Gentile, Patrizio Candeloro, Gheorghe Cojoc, Carlo Liberale, Francesco De Angelis, Enzo Di Fabrizio

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

Abstract

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). Microsc. Res. Tech. 73:991-995, 2010.

Original languageEnglish (US)
Pages (from-to)991-995
Number of pages5
JournalMicroscopy Research and Technique
Volume73
Issue number10
DOIs
StatePublished - Oct 1 2010

Keywords

  • Density functional theory
  • Doxorubicin
  • Fourier transform infrared absorption
  • Raman spectroscopy
  • Spectroscopy

ASJC Scopus subject areas

  • Anatomy
  • Histology
  • Instrumentation
  • Medical Laboratory Technology

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