高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (9): 1415.

• 论文 • 上一篇    下一篇

蓖麻毒素A链(RTA)功能域突变体构效关系的量子化学研究

冯健男, 裴武红, 吴加金, 黎燕, 沈倍奋   

  1. 军事医学科学院基础医学研究所, 北京 100850
  • 收稿日期:1998-11-24 出版日期:1999-09-24 发布日期:1999-09-24
  • 通讯作者: 冯健男,男,29岁,博士后.
  • 作者简介:冯健男,男,29岁,博士后.
  • 基金资助:

    “八六五”计划基金

Theoretical Study on the Relationship Between Structure and Function of Ricin A-chain Functional Region's Mutant

FENG Jian-Nan, PEI Wu-Hong, WU Jia-Jin, LI Yan, SHEN Bei-Fen   

  1. Institute of Basic Medical Sciences, Academp of Mlitary Medical Sciences, Beijing 100850, China
  • Received:1998-11-24 Online:1999-09-24 Published:1999-09-24

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被引次数

5

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.

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

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.

Key words: Ricin A-chain (RTA), Functional region, Semi-empirical quantum chemical AM1, Frontier molecular orbital

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