Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/323681
Type: Artigo
Title: Study On Molecular Structure, Spectroscopic Properties (ftir And Uv–vis), Nbo, Qtaim, Homo-lumo Energies And Docking Studies Of 5-fluorouracil, A Substance Used To Treat Cancer
Author: Almeida M.O.
Barros D.A.S.
Araujo S.C.
Faria S.H.D.M.
Maltarollo V.G.
Honorio K.M.
Abstract: Cancer cells can expand to other parts of body through blood system and nodes from a mechanism known as metastasis. Due to the large annual growth of cancer cases, various biological targets have been studied and related to this disorder. A very interesting target related to cancer is human epidermal growth factor receptor 2 (HER2). In this study, we analyzed the main intermolecular interactions between a drug used in the cancer treatment (5-fluorouracil) and HER2. Molecular modeling methods were also employed to assess the molecular structure, spectroscopic properties (FTIR and UV–Vis), NBO, QTAIM and HOMO-LUMO energies of 5-FU. From the docking simulations it was possible to analyze the interactions that occur between some residues in the binding site of HER2 and 5-FU. To validate the choice of basis set that was used in the NBO and QTAIM analyses, theoretical calculations were performed to obtain FT-IR and UV/Vis spectra, and the theoretical results are consistent with the experimental data, showing that the basis set chosen is suitable. For the maximum λ from the theoretical calculation (254.89 nm) of UV/Vis, the electronic transition from HOMO to LUMO occurs at 4.89 eV. From NBO analyses, we observed interactions between Asp863 and 5-FU, i.e. the orbitals with high transfer of electrons are LP O15 (donor NBO) and BD* (π) N1-H10 (acceptor NBO), being that the value of this interaction is 7.72 kcal/mol. Results from QTAIM indicate one main intermolecular H bond, which is necessary to stabilize the complex formed between the ligands and the biological target. Therefore, this study allowed a careful evaluation on the main structural, spectroscopic and electronic properties involved in the interaction between 5-FU and HER2, an important biological complex related to the cancer treatment. © 2017 Elsevier B.V.
Subject: 5-fluorouracil
Cancer
Dft
Her2
Molecular Modeling
Editor: Elsevier B.V.
Rights: fechado
Identifier DOI: 10.1016/j.saa.2017.04.070
Address: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85018370705&doi=10.1016%2fj.saa.2017.04.070&partnerID=40&md5=e56553e9ebfeaa940584ade30fe92691
Date Issue: 2017
Appears in Collections:Unicamp - Artigos e Outros Documentos

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