Please wait a minute...
Acta Physico-Chimica Sinica  2000, Vol. 16 Issue (04): 307-311    DOI: 10.3866/PKU.WHXB20000404
Article     
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
Download:   PDF(1359KB) Export: BibTeX | EndNote (RIS)      

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.



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.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB20000404     OR     http://www.whxb.pku.edu.cn/Y2000/V16/I04/307

[1] YIN Yue-Qi, JIANG Meng-Xu, LIU Chun-Guang. DFT Study of POM-Supported Single Atom Catalyst (M1/POM, M=Ni, Pd, Pt, Cu, Ag, Au, POM=[PW12O40]3-) for Activation of Nitrogen Molecules[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 270-277.
[2] WEI Bangzhi, GUO Zhiyong, WANG Fan, HUANG Aimin, MA Lin. Effects of Polyethyleneimine on the Conformation and Binding Capability of Human Serum Albumin[J]. Acta Physico-Chimica Sinica, 2018, 34(2): 185-193.
[3] GOLMOHAMMADI Hassan, DASHTBOZORGI Zahra, KHOOSHECHIN Sajad. Prediction of Blood-to-Brain Barrier Partitioning of Drugs and Organic Compounds Using a QSPR Approach[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1160-1170.
[4] HAN Lei, PENG Li, CAI Ling-Yun, ZHENG Xu-Ming, ZHANG Fu-Shan. CH2 Scissor and Twist Vibrations of Liquid Polyethylene Glycol ——Raman Spectra and Density Functional Theory Calculations[J]. Acta Physico-Chimica Sinica, 2017, 33(5): 1043-1050.
[5] JING Tao, DAI Ying. Development of Solid Solution Photocatalytic Materials[J]. Acta Physico-Chimica Sinica, 2017, 33(2): 295-304.
[6] CHEN Hai-Long, BIAN Hong-Tao, ZHENG Jun-Rong. Determining 3D Molecular Conformations with Ultrafast Multiple-Dimensional Vibrational Spectroscopy[J]. Acta Physico-Chimica Sinica, 2017, 33(1): 40-62.
[7] LU Yang. Recent Progress in Crystal Facet Effect of TiO2 Photocatalysts[J]. Acta Physico-Chimica Sinica, 2016, 32(9): 2185-2196.
[8] MENG Xian-Mei, ZHANG Shao-Long, ZHANG Qing-Gang . Effect of the Allosteric Inhibitor Efavirenz on HIV-1 Reverse Transcriptase by Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, 2016, 32(2): 436-444.
[9] SHEN Hong-Chen, DING Ji-Yong, LI Li, LIU Fu-Feng. Effect of Y220C Mutant on the Conformational Transition of p53C Probed by Molecular Dynamics Simulation[J]. Acta Physico-Chimica Sinica, 2016, 32(10): 2620-2627.
[10] PEI Lei, ZHANG Gui-Ling, SHANG Yan, SUN Cui-Cui, GAN Tian. Silicon Bridge-Tuned Electronic Structures and Transport Properties of Polymetallocenes[J]. Acta Physico-Chimica Sinica, 2016, 32(10): 2495-2502.
[11] AO Bing-Yun, YE Xiao-Qiu, CHEN Pi-Heng. Progress in Theoretical Research on Plutonium-Based Solid-State Materials[J]. Acta Physico-Chimica Sinica, 2015, 31(Suppl): 3-13.
[12] LI Ru-Song, HE Bin, LI Gang, XU Peng, LU Xin-Cheng, WANG Fei. An Electronic Structure Calculation for 5f States of δ Phase Plutonium Based on the Density Functional Theory Method[J]. Acta Physico-Chimica Sinica, 2015, 31(Suppl): 75-80.
[13] YUAN Jun-Hui, GAO Bo, WANG Wen, WANG Jia-Fu. First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO[J]. Acta Physico-Chimica Sinica, 2015, 31(7): 1302-1308.
[14] LIU Yi-Liang, HUA Ya-Wen, JIANG Gang, CHEN Jun. A Dramatic Influence of Ti Atom on the Electronic Structures of (Al16Ti)n± (n=0?3) Ionic Clusters and Their Interaction with H2O Molecules[J]. Acta Physico-Chimica Sinica, 2015, 31(7): 1315-1322.
[15] QIAN Hai-Cheng, KANWAL Shahid, JIA Qing-Zhu, WANG Qiang, JI Hui-Fen, ZHU Zhi-Chen, XIA Shu-Qian, MA Pei-Sheng. Norm Index-Based Quantitative Structure-Activity Relationship to Predict β-Cyclodextrin Complex Binding Constants[J]. Acta Physico-Chimica Sinica, 2015, 31(5): 893-898.