摘要
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。
Energy mechanism for bio-activity of conjugated linoleic acid(CLA) and concept of energy drug are recommended. It is probable that the correlative energy in the process of geometrical transform between isomers of CLA and in furtherly derived process can help to quench reactive oxygen species and free radical oxidation reaction. Potential process in which CLA serves its functions as inhibitor of atherosclerosis and cancer is given on the basis of energy mechanism. The relationship between twist degree of dihedral angel and heat of formation from 9c,11c CLA to 9c,11t CLA and from 9t,11c CLA to 9t,11t CLA are calculated through semi-empirical quantum chemistry method AM 1. Energy mechanism with the aid of molecular simulation and computer-aided design may promote new drug development.
出处
《新疆师范大学学报（自然科学版）》
2003年第1期37-41,共5页
Journal of Xinjiang Normal University(Natural Sciences Edition)
