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논문 기본 정보
- 자료유형
- 학술저널
- 저자정보
- 저널정보
- 한국광과학회 Photochemical & photobiological sciences : an international journal Photochemical & photobiological sciences : an international journal 제8권 제8호
- 발행연도
- 2009.1
- 수록면
- 1,179 - 1,186 (8page)
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초록· 키워드
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A theoretical investigation of the formation and spectroscopic properties of the furan and pyrone monoadducts between the photosensitizer khellin and DNA base thymine is reported. The thermal reaction pathways involve very high barriers, whereas the excited state surfaces display low barriers in regions leading to the ground state TS structures and potential wells at the ground state TS geometries. Computed UV absorption spectra are interpreted with the support of molecular orbital calculations, and the role of solvent effects on the spectra is discussed. The red-shift in the khellin spectra upon intercalation in DNA is excellently reproduced by the computational methodology, as is the solvent induced spectral shift. The data also provides an explanation to why khellin predominantly forms furan monoadducts in DNA, as opposed to the closely related psoralen compounds.
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