| 蓖麻毒素A链(RTA)功能域突变体构效关系的量子化学研究 |
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| 引用本文： | 冯健男,裴武红,吴加金,黎燕,沈倍奋.蓖麻毒素A链(RTA)功能域突变体构效关系的量子化学研究[J].高等学校化学学报,1999,20(9):1415-1418. |
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| 作者姓名： | 冯健男 裴武红 吴加金 黎燕 沈倍奋 |
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| 作者单位： | 军事医学科学院基础医学研究所, 北京 100850 |
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| 摘 要： | 结合对蓖麻毒素A链(RTA)功能域氨基酸(Tyr80,Trr123,Gln177,Arg180)点突变后对其生物活性影响的实验研究,利用半经验量子化学AMI方法对RTA功能域及其点突变进行了理论计算.通过分析前线分子轨道性质和能级,从理论上探讨了其功能域点突变对其生物活性的影响,并预测了突变体(Tyr123→TrP)比RTA生物活性高.
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| 关 键 词： | 蓖麻毒素A链 功能域 半经验量子化学AM1 前线分子轨道 |
| 收稿时间： | 1998-11-24 |
Theoretical Study on the Relationship Between Structure and Function of Ricin A-chain Functional Region's Mutant |
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| FENG Jian-nan,PEI Wu-Hong,WU Jia-Jin,LI Yan,SHEN Bei-fen.Theoretical Study on the Relationship Between Structure and Function of Ricin A-chain Functional Region's Mutant[J].Chemical Research In Chinese Universities,1999,20(9):1415-1418. |
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| Authors: | FENG Jian-nan PEI Wu-Hong WU Jia-Jin LI Yan SHEN Bei-fen |
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| Institution: | Institute of Basic Medical Sciences, Academp of Mlitary Medical Sciences, Beijing 100850, China |
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| Abstract: | According to the experimental results on the influences of biological activity due to the point-mutant of ricin A-chain' S functional region (Tyr 80 Tyr 123, Glu 177, Arg180), the functional region of RTA and its mutants are studied theoretically by semi-empirical quantum chemical AM1 method.The intrinsic reason of the influences on biological activity due to functional region's point-mutant is analyzed theoretically by the change of frontier molecular orbital's property and energy level.The mutant(Tyr 123→Trp) which possesses a higher biological activity than RTAis predicted theoretically. |
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| Keywords: | Ricin A-chain (RTA ) Functional region Semi-empirical quantum chemical AM1 Frontier molecular orbital |
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