【摘要】：應(yīng)用量子化學(xué)方法,分別在氣相和水溶液中對氨基酸側(cè)鏈與氧化鳥嘌呤堿基對(8-oxo-G∶C)形成的三體復(fù)合物的氫鍵鍵能、幾何結(jié)構(gòu)、電荷分布及二階穩(wěn)定化能進行了研究.結(jié)果表明,水溶液的存在削弱了復(fù)合物中的氫鍵強度,電荷分布變化明顯,水溶液中形成氫鍵位點的電荷變化量約為氣相中的10倍,而幾何結(jié)構(gòu)變化不明顯、對于酶與DNA之間的相互作用的研究需在水溶液中進行.水溶液對帶電三體復(fù)合物中8-oxo-G∶C與氨基酸側(cè)鏈間的氫鍵有較大影響,鍵能平均減小了69.23 k J/mol,不帶電復(fù)合物僅減小了3.60k J/mol.水溶液中三體復(fù)合物中8-oxo-G∶C間的氫鍵受側(cè)鏈的影響不大,且與側(cè)鏈帶電與否無關(guān),帶電復(fù)合物和不帶電復(fù)合物的氫鍵強度分別減小了24.57和30.05 k J/mol,且二階穩(wěn)定化能越大,其對應(yīng)的氫鍵鍵長越短.
[Abstract]:The hydrogen bond energy, geometric structure, charge distribution and second order stabilization energy of three-body complexes formed by side chain of amino acid with guanine base pair oxide (8-oxo-G:C) in gas phase and aqueous solution were studied by quantum chemical method. The results show that the existence of aqueous solution weakens the hydrogen bond strength in the complex, and the charge distribution changes obviously. The charge change of the hydrogen bond site in the aqueous solution is about 10 times of that in the gas phase, but the geometric structure does not change obviously. The interaction between enzyme and DNA needs to be studied in aqueous solution. The hydrogen bond between 8-oxo-G:C and the side chain of amino acid was greatly affected by aqueous solution. The average bond energy decreased by 69.23kJ / mol and the uncharged complex only decreased by 3.60kJ / mol. The hydrogen bond between 8-oxo-G:C in aqueous solution is not affected by the side chain, and it is independent of the charge of the side chain. The hydrogen bond strength of charged and uncharged complexes decreases 24.57 and 30.05kJ / mol, respectively, and the second order stabilization energy increases. The shorter the hydrogen bond length is.
【作者單位】： 遼寧師范大學(xué)化學(xué)化工學(xué)院;
【基金】：國家自然科學(xué)基金(批準(zhǔn)號:21133005,21603091) 遼寧省教育廳一般項目(批準(zhǔn)號:L2014426) 遼寧師范大學(xué)創(chuàng)新實踐項目(批準(zhǔn)號:cx20170113)資助~~
【分類號】：O641.3

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