Telomerase inhibitor causes the attrition of telomere length and consequently leading to senescence which require a lag period for cancer cells to stop proliferating. Telomeric sequences form quadruplex structures stabilized by tetrads. The structural and electronic properties related with interaction of 2,6-diaminoanthraquinone and tetrads are the key step to elucidate the anticancer activity. The present study has been focused on the stability of the isolated tetrads and the effect of interaction of 2,6-diaminoanthraquinone with G-tetrad, non-G-tetrads, and mixed tetrads using density functional theory method in both gas and aqueous phases. The solvent interaction with the molecular systems has increased the stability of the isolated tetrads and complexes. The sharing of electron density between the interacting molecules is shown through electron density difference maps. The atoms in molecules theory and natural bond orbital analysis have been performed to study the nature of hydrogen bonds in the inhibitor interacting complexes. The linear correlation is shown between electron density [ρ(r)], and its Laplacian [(2ρ(r)] at the bond critical points. The strong binding nature of 2,6-diaminoanthraquinone with studied tetrads reveals that this inhibitor is suitable to stabilize the above tetrads and inhibit the telomerase activity. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

中文翻译：

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结构特性和 2,6-二氨基蒽醌对 G-四分体、非 G-四分体和混合四分体的影响-A 密度泛函理论研究

端粒酶抑制剂会导致端粒长度的磨损，从而导致衰老，这需要癌细胞停止增殖的滞后期。端粒序列形成由四分体稳定的四链体结构。与 2,6-二氨基蒽醌和四分体相互作用相关的结构和电子特性是阐明抗癌活性的关键步骤。本研究的重点是使用密度泛函理论方法在气相和水相中分离四分体的稳定性以及 2,6-二氨基蒽醌与 G-四分体、非 G-四分体和混合四分体相互作用的影响。溶剂与分子系统的相互作用增加了分离的四分体和复合物的稳定性。相互作用分子之间的电子密度共享通过电子密度差异图显示。已经进行了分子理论中的原子和自然键轨道分析来研究抑制剂相互作用复合物中氢键的性质。电子密度 [ρ(r)] 与其键临界点处的拉普拉斯算子 [(2ρ(r)] 之间显示线性相关性。2,6-二氨基蒽醌与所研究的四分体的强结合性质表明该抑制剂是合适的稳定上述四分体并抑制端粒酶活性。© 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011