<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Yang, D. Y.</style></author><author><style face="normal" font="default" size="100%">Chang, T. C.</style></author><author><style face="normal" font="default" size="100%">Sheu, S. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Interaction between human telomere and a carbazole derivative: A molecular dynamics simulation of a quadruplex stabilizer and telomerase inhibitor</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry A</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J Phys Chem A</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">bmvc</style></keyword><keyword><style  face="normal" font="default" size="100%">cancer-cells</style></keyword><keyword><style  face="normal" font="default" size="100%">DNA structures</style></keyword><keyword><style  face="normal" font="default" size="100%">Drug Design</style></keyword><keyword><style  face="normal" font="default" size="100%">fluorescence probe</style></keyword><keyword><style  face="normal" font="default" size="100%">human fibroblasts</style></keyword><keyword><style  face="normal" font="default" size="100%">potent</style></keyword><keyword><style  face="normal" font="default" size="100%">target</style></keyword><keyword><style  face="normal" font="default" size="100%">terminal transferase</style></keyword><keyword><style  face="normal" font="default" size="100%">tumor-cells</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Sep 27</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000249655600006</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">38</style></number><volume><style face="normal" font="default" size="100%">111</style></volume><pages><style face="normal" font="default" size="100%">9224-9232</style></pages><isbn><style face="normal" font="default" size="100%">1089-5639</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The mechanism of inhibition of telomerase by drugs is a key factor in an understanding of guanine-quadruplex complex stabilization during human cancer. This study describes a simulated annealing docking and molecular dynamics simulation to investigate a synthesized potent inhibitor, 3,6-bis(1-methyl-4-vinylpyridinium iodine) carbazole (BMVC), which stabilizes the quadruplex structure of the human telomeric DNA sequence d[AG(3)(T(2)AG(3))(3)] and inhibits telomerase activity. The compound was predicted to selectively interact with the quadruplex structure. During our simulation, the binding affinities were calculated and used to predict the best drug-binding sites as well as enhanced selectivity compared with other compounds. Our studies suggest that the simulation results quite coincide with the experimental results. In addition, molecular modeling shows that a 2:1 binding model involving the external binding of BMVC to both ends of the G-quartet of d[AG(3)(T(2)AG(3))(3)] is the most stable binding mode and this agrees with the absorbance titration results that show two binding sites. Of particular interest is that one pyridinium ring and carbazole moiety of the BMVC can stack well at the end of G-quartet. This implies that BMVC is a good human quadruplex stabilizer and also a good telomerase inhibitor.&lt;/p&gt;
</style></abstract><accession-num><style face="normal" font="default" size="100%">WOS:000249655600006</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;213GTTimes Cited:17Cited References Count:54&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Sheu, SYNatl Yang Ming Univ, Inst Bioinformat, Struct Biol Program, Dept Life Sci, Tokyo 112, JapanNatl Yang Ming Univ, Inst Bioinformat, Struct Biol Program, Dept Life Sci, Tokyo 112, JapanNatl Yang Ming Univ, Inst Bioinformat, Struct Biol Program, Dept Life Sci, Tokyo 112, JapanAcad Sinica, Inst Atom &amp; Mol Sci, Taipei 106, Taiwan</style></auth-address></record></records></xml>