摘要
吡喃酮类化合物是抗爱滋病的一种新药 ,用从头计算法G98W程序对 19个吡喃酮类化合物进行量子化学计算 ,讨论它们的电子结构特征与生物活性的关系 ,得到较满意的结果 。
Compounds of pyrones are known as a set of new drugs for anti-AIDS. The electronic structure-activity relationship is performed on 19 compounds by ab initio method. The molecular orbital and their energy values, charge densities have been obtained. The active site and way of action have been discussed with satisfactory results, which may be applied in the molecular design for new and more drugs for anti-AIDS.
出处
《湘潭大学自然科学学报》
CAS
CSCD
2002年第2期54-57,共4页
Natural Science Journal of Xiangtan University
基金
国家自然科学基金资助项目 ( 5 0 0 0 5 0 18)
