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Acta Physico-Chimica Sinica  2000, Vol. 16 Issue (04): 307-311    DOI: 10.3866/PKU.WHXB20000404
Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)
Chen Chang-Ying, Ding Xiao-Qin, Feng Shan
Institute of Pharmaceutical Chemistry,PLA,Beijing 102205
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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.

Key wordsCTX      Electronic structure      Conformation      Structure-activity relationship     
Received: 05 June 1999      Published: 15 April 2000
Corresponding Authors: Chen Chang-Ying   
Cite this article:

Chen Chang-Ying, Ding Xiao-Qin, Feng Shan. Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX). Acta Physico-Chimica Sinica, 2000, 16(04): 307-311.

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