摘要
用分子力学方法寻找了12种新合成配体的99Tcm标记类肽配合物的优势构象,用半经验量子化学方法中的ZINDO/1进行了优化,并作了电子结构计算,获得了有关配合物物化性质的若干参数。对配合物的肾、肝摄取值和所得的参数进行了多元线性回归。回归方程表明:该类配合物的肾摄取值与分子偶极距及分子价态具有相关性,其肝摄取与分子体积相关。
Optimized geometries of twelve 99 T c m-N 3S pseudo-peptide complexes,which have been synthesized and labelled with 99 Tc m for further biodistribution study, are obtained by molecular mechanics methods. These complexes are optimized by semi-empirical quantum mechanics method——ZINDO/1 and the electronic structures are calculated.Quantitative structure-activity relationships (QSAR) are investigated by multiple linear regression analysis method. Several equations are obtained which reveal that molecular dipole moment ( μ ) and charge of the complexes are all significant descriptors correlating to renal uptake, and volume of the complexes correlates well with liver uptake.
出处
《核化学与放射化学》
CAS
CSCD
北大核心
2003年第3期165-168,共4页
Journal of Nuclear and Radiochemistry
基金
国家自然科学青年基金资助项目(29801002
20171008)
