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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 shu

Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)

1.
Institute of Pharmaceutical Chemistry,PLA,Beijing 102205

Received Date: 5 June 1999
Available Online: 15 April 2000

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.
- CTX,
- Electronic structure,
- Conformation,
- Structure-activity relationship
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