引用本文:
陈常英, 丁晓琴, 冯珊. 西加毒素(CTX)的电子结构及构效关系研究[J]. 物理化学学报,
2000, 16(04): 307-311.
doi:
10.3866/PKU.WHXB20000404
Citation: Chen Chang-Ying, Ding Xiao-Qin, Feng Shan. Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)[J]. Acta Physico-Chimica Sinica, 2000, 16(04): 307-311. doi: 10.3866/PKU.WHXB20000404
Citation: Chen Chang-Ying, Ding Xiao-Qin, Feng Shan. Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)[J]. Acta Physico-Chimica Sinica, 2000, 16(04): 307-311. doi: 10.3866/PKU.WHXB20000404
西加毒素(CTX)的电子结构及构效关系研究
English
Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)
Abstract:
The MNDO calculation was undertaken for CTX and its analogs and the information of their electronic structures was obtained. Conformation analysis was carried out to study their structures. Their active sites and the way of action were determined, their structure-activity relationship and the interaction with receptors were discussed and the reason related to the difference of activity between analogs was explained. It was found that the unsaturated bond which located at ring D, ring E, ring F and ring A and the side chain are important to the activity which gives clues for further molecular design.
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Key words:
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CTX
- / Electronic structure
- / Conformation
- / Structure-activity relationship
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