Chandrasekhar B, Kothekar V
Department of Biophysics, All India Institute of Medical Sciences, New Delhi.
FEBS Lett. 1987 Dec 10;225(1-2):151-8. doi: 10.1016/0014-5793(87)81148-1.
Geometry of the complex of a steroid hormone, dexamethasone, with a hexanucleotide sequence from the glucocorticoid responsive element d(TGTTCT)2, is optimised here using computer aided geometry simulation with an energy minimization technique. We have also optimised its geometries with genetically modified and arbitrarily chosen DNA sequences. The drug molecule is considered to have both intercalative as well as non-intercalative binding. Comparison of energetics and stereochemical aspects, as well as the H-bonding scheme, is used here to bring out salient features about the mechanism of DNA sequence recognition by steroid hormones.
本文采用能量最小化技术的计算机辅助几何模拟，优化了甾体激素地塞米松与糖皮质激素反应元件d(TGTTCT)2的六核苷酸序列复合物的几何结构。我们还利用基因改造和任意选择的DNA序列优化了其几何结构。该药物分子被认为具有嵌入和非嵌入结合。这里通过比较能量学、立体化学方面以及氢键模式，来揭示甾体激素识别DNA序列机制的显著特征。
