摘要
利用量子化学方法对酰胺类驱避化合物与嗅觉引诱物L-乳酸之间的缔合作用进行了定量计算,再利用定量构效关系手段研究了该作用对驱避活性的影响。应用GAUSSIAN软件,计算了酰胺类驱避化合物与L-乳酸之间的缔合能量和几何参数;借助AMPAC和CODESSA软件计算获得各类描述符;使用CODESSA软件中的启发式回归方法建立了描述符与驱避活性之间的定量构效关系模型。结果表明:酰胺类驱避化合物与L-乳酸之间存在中等强度的氢键作用,氢键作用的能量约为20KJ/mol,作用距离在(2.0~2.2)A之间,角度在130°~180°之间。定量构效关系计算获得了一个R^2为0.7345的四描述符模型,模型检验结果理想,该模型中有2个描述符来自缔合体,表明酰胺类驱避化合物与L-乳酸的缔合对驱避活性存在显著影响。本研究为驱避化合物与引诱物存在缔合作用并对驱避活性存在影响的观点提供了支持,也为蚊虫驱避机理研究提供了新思路。
A theoretical research on amide repellent-L-lactic acid association was carded out by quantum chemistry methods; the influence of this association on the repellency was investigated using quantitative structure-activity relationship （QSAR） method. Association energy and geometrical parameters were calculated in GAUSSIAN software package. Quantitative structure-activity relationship model was built using heuristic regression method which encoded in CODESSA software, after descriptors for model building had been generated from AMPAC and CODESSA software. The results show that hydrogen-bond with medium intensity exists in amide repellent-L-lactic acid association, energy of the hydrogen-bond is about 20 kJ/mol, and interaction distance and angle are fluctuating among （2.0-2.2） A and 130°-180°, respectively. A four-descriptor QSAR model with R2 of 0.7345 is obtained, validation of model is satisfactory. Among those four descriptors, two descriptors are calculated from amide repellent-L-lactic acid complex which means that amide repellent-L-lactic acid association will affect the repellency. This study supports that an association exists between mosquito repellent and attractant, as well as shows a new hypothesis to mosquito repelling mechanism.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第5期595-600,共6页
Computers and Applied Chemistry
基金
国家林业公益性行业科研专项经费资助项目(201304602)
江西省主要学科学术和技术带头人培养计划(20133BCB22004)
南京市科技计划项目(201301052)
江西省科技支撑计划项目(20132BBF60057)
关键词
酰胺
驱避剂
L-乳酸
缔合
驱避活性
影响
定量构效关系
amides
repellent
L-lactic acid
association
repellency
influence
quantitative structure-activity relationship （QSAR）
