A TD-DFT-Based study on the attack of the OH center dot radical on a guanine nucleotide
João Santiago, Jhaison C. de Faria, Miguel San-Miguel and Mario A. Bernal
ARTIGO
Inglês
Agradecimentos: This research was funded by Sao Paulo Research Foundation (FAPESP) grant numbers 2020/02348-8, 2011/51594-2, 2015/21873-8, 2018/15316-7, 2020/08647-7 and National Council for Scientific and Technological Development (CNPq) 306775/2015-8, 306298/2018-0, 312807/2021-0. J.S., M.A.B. and...
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Agradecimentos: This research was funded by Sao Paulo Research Foundation (FAPESP) grant numbers 2020/02348-8, 2011/51594-2, 2015/21873-8, 2018/15316-7, 2020/08647-7 and National Council for Scientific and Technological Development (CNPq) 306775/2015-8, 306298/2018-0, 312807/2021-0. J.S., M.A.B. and M.S.-M. acknowledge the FAPESP foundation in Brasil for financing their research. J.C.d.F. acknowledges the financing support received from the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior Brasil (CAPES)— Finance Code 001. M.A.B. also acknowledges the support received from the CNPq
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Abstract: Heavy charged particles induce severe damage in DNA, which is a radiobiological advantage when treating radioresistant tumors. However, these particles can also induce cancer in humans exposed to them, such as astronauts in space missions. This damage can be directly induced by the...
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Abstract: Heavy charged particles induce severe damage in DNA, which is a radiobiological advantage when treating radioresistant tumors. However, these particles can also induce cancer in humans exposed to them, such as astronauts in space missions. This damage can be directly induced by the radiation or indirectly by the attack of free radicals mainly produced by water radiolysis. We previously studied the impact of a proton on a DNA base pair, using the Time Dependent-Density Functional Theory (TD-DFT). In this work, we go a step further and study the attack of the OH· radical on the Guanine nucleotide to unveil how this molecule subsequently dissociates. The OH· attack on the H1', H2', H3', and H5' atoms in the guanine was investigated using the Ehrenfest dynamics within the TD-DFT framework. In all cases, the hydrogen abstraction succeeded, and the subsequent base pair dissociation was observed. The DNA dissociates in three major fragments: the phosphate group, the deoxyribose sugar, and the nitrogenous base, with slight differences, no matter which hydrogen atom was attacked. Hydrogen abstraction occurs at about 6 fs, and the nucleotide dissociation at about 100 fs, which agrees with our previous result for the direct proton impact on the DNA. These calculations may be a reference for adjusting reactive force fields so that more complex DNA structures can be studied using classical molecular dynamics, including both direct and indirect DNA damage
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FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
2011/51594-2; 2015/21873-8; 2018/15316-7; 2020/02348-8; 2020/08647-7
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ
306775/2015-8; 306298/2018-0; 312807/2021-0
Aberto
DOI: https://doi.org/10.3390/ijms231710007
Texto completo: https://www.mdpi.com/1422-0067/23/17/10007
A TD-DFT-Based study on the attack of the OH center dot radical on a guanine nucleotide
João Santiago, Jhaison C. de Faria, Miguel San-Miguel and Mario A. Bernal
A TD-DFT-Based study on the attack of the OH center dot radical on a guanine nucleotide
João Santiago, Jhaison C. de Faria, Miguel San-Miguel and Mario A. Bernal
Fontes
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International journal of molecular sciences Vol. 23, n. 17 (Sept., 2022), n. art. 10007, p. 1-9 |