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本文提出了共轭亚油酸生理活性的能量机理和能量药物的概念 :共轭亚油酸不同异构体在构型转换过程中以及进一步衍生过程中所涉及的能量与其生理活性密切相关 ,给出了共轭亚油酸抗动脉粥样硬化和抗癌的可能的作用机制。通过半经验量子化学方法 AM 1计算了 9c,11c CLA到 9c,11t CLA以及 9t,11c CL A到 9t,11t CL A的扭转二面角与生成热之间的关系。基于能量药物的理论 ,通过分子模拟和计算机辅助设计可能有助于新药的设计与筛选。
In this paper, the energy mechanism of conjugated linoleic acid and the concept of energy drug are proposed. The energy involved in the conformational transition and the further derivatization of different isomers of conjugated linoleic acid are closely related to their physiological activities. A possible mechanism of action of conjugated linoleic acid against atherosclerosis and cancer is presented. The relationship between the formation of heat and the torsional dihedral angle of 9c, 11c CLA to 9c, 11t CLA and 9t, 11c CL A to 9t, 11t CL A was calculated by semi-empirical quantum chemical method AM 1. Based on the theory of energy drugs, the design and screening of new drugs may be facilitated through molecular modeling and computer-aided design.