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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Assignment of UV-vis spectrum of (3,3′)-diindolylmethane, a leishmania donovani topoisomerase IB inhibitor and a candidate DNA minor groove binder
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Assignment of UV-vis spectrum of (3,3′)-diindolylmethane, a leishmania donovani topoisomerase IB inhibitor and a candidate DNA minor groove binder

机译：（3,3'）-二吲哚甲烷，利什曼原虫多诺万拓扑异构酶IB抑制剂和候选DNA小沟结合剂的紫外可见光谱分配

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摘要

The geometrical optimization of (3,3′)-diindolylmethane (DIM), an inhibitor of the bisubunit enzyme topoisomerase I from Leishmania donovani, a pathogenic protozoan parasite, mostly diffused in developing countries, has been carried out through quantum mechanical calculation. Using first-principle DFT restrained geometrical optimization, a potential energy surface has been constructed to identify a set of local minimum energy conformations of DIM. Starting from these conformations, the experimental UV-vis absorption spectrum in aqueous solution has been reproduced through TD-DFT calculations. A molecular mechanics classical force-field has been also parametrized and tested, verifying the correct coherence between the canonical ensemble obtained from molecular dynamics simulation and the potential energy surface calculation. The force field has been used to elucidate the interaction of DIM with a 22 bp DNA double strand. The best docked DIM-DNA complexes display a binding energy pretty similar to the experimental energy and are all located in the DNA minor groove, strongly suggesting that DIM is a minor groove binder.
机译：已经通过量子力学计算对（3,3'）-二吲哚基甲烷（DIM）进行了几何优化，DIM是来自利什曼原虫的致病性原生动物寄生虫的双亚基酶拓扑异构酶I的抑制剂。使用第一原理DFT约束的几何优化，已经构造了势能面来识别DIM的一组局部最小能量构象。从这些构象开始，已通过TD-DFT计算重现了水溶液中的实验UV-vis吸收光谱。分子力学经典力场也已参数化和测试，验证了从分子动力学模拟获得的规范集合与势能面计算之间的正确相干性。力场已用于阐明DIM与22 bp DNA双链的相互作用。最佳对接的DIM-DNA复合物显示出的结合能与实验能非常相似，并且都位于DNA小沟中，这强烈表明DIM是小沟结合剂。

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