UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA.
Sara GómezPiero LafioscaFranco EgidiTommaso GiovanniniChiara CappelliPublished in: Journal of chemical information and modeling (2023)
UV-Resonance Raman (RR) spectroscopy is a valuable tool to study the binding of drugs to biomolecular receptors. The extraction of information at the molecular level from experimental RR spectra is made much easier and more complete thanks to the use of computational approaches, specifically tuned to deal with the complexity of the supramolecular system. In this paper, we propose a protocol to simulate RR spectra of complex systems at different levels of sophistication, by exploiting a quantum mechanics/molecular mechanics (QM/MM) approach. The approach is challenged to investigate RR spectra of a widely used chemotherapy drug, doxorubicin (DOX) intercalated into a DNA double strand. The computed results show good agreement with experimental data, thus confirming the reliability of the computational protocol.
Keyphrases
- energy transfer
- density functional theory
- single molecule
- randomized controlled trial
- drug delivery
- molecular dynamics
- cancer therapy
- high resolution
- electronic health record
- cell free
- squamous cell carcinoma
- computed tomography
- magnetic resonance
- drug induced
- machine learning
- binding protein
- label free
- aqueous solution
- mass spectrometry
- solid state