羟基-苯磺酰胺类化合物构效关系的量子化学研究  

Quantum Chemical Study on Structure-Activity Relationship of Hydroxyl-Benzene Sulfonamides Compounds

作　　者：王震平[1] 牛雪平[2] 李国祥[1] 

机构地区：[1]内蒙古科技大学,内蒙古包头014010 [2]内蒙古大学,内蒙古呼和浩特010021

出　　处：《化学与生物工程》2010年第11期67-69,共3页Chemistry & Bioengineering

摘　　要：从分子结构的角度探讨了羟基-苯磺酰胺类化合物药效与结构的关系。选取应用性好、可靠性强的量子化学计算方法,并结合实际情况选择了合适的基组。对所合成的抗肝片吸虫系列化合物进行了结构优化、原子净电荷、前线轨道分布等量化计算。结果显示,该类化合物中苯环上的羟基、与羟基相邻的磺胺基团以及与该苯环的组合很可能是该类化合物的主要活性部位,分布在基团上的前线轨道以及N原子的净电荷的多少直接决定化合物的杀虫活性。This experiment was conducted to study the relationship between efficiency and structure of hydroxyl-benzene sulfomaides compounds in perspective of microstructure.Combining with practical conditions,the thesis selects proper basis sets.Applicable and credible quantum chemical calculation methods were adopted to calculate structural optimization,net atomic charge,orbit energy,etc.for a series of compounds against parasite fasciola hepatica according to quantum chemistry theory.Results showed that hydroxyl group existing in benzene ring,sulfonamide group being adjacent to hydroxyl group and benzene ring itself were the main active sites of this kind of compounds probably.Orbit energy distributing on groups and the number of net charge of N atom determined compounds′ insecticidal activity directly.

关 键 词：构效关系 密度泛函理论 B3LYP方法 羟基-苯磺酰胺类化合物 

分 类 号：O641.121[理学—物理化学] O625.75[理学—化学]