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首页> 外文期刊>Crystal growth & design >Design and Synthesis of 2-Pyridone Based Flexible Dimers and Their Conformational Study through X-ray Diffraction and Density Functional Theory: Perspective of Cyclooxygenase-2 Inhibition
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Design and Synthesis of 2-Pyridone Based Flexible Dimers and Their Conformational Study through X-ray Diffraction and Density Functional Theory: Perspective of Cyclooxygenase-2 Inhibition

机译:基于2-吡啶酮的柔性二聚体的设计,合成及其通过X射线衍射和密度泛函理论的构象研究:环氧合酶-2抑制的观点

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This paper describes the results of X-ray crystallography of 4-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile (1) and its propylene bridged dimers 2 and 3. Influence of inter- and intramolecular interactions on the conformation of propylene linker have been studied through single crystal X-ray crystallography and density functional theory studies. Hirshfeld surface analysis has been employed for the study of intermolecular interactions. However, differential scanning calorimetry analysis of compounds 2 and 3, and thermogravimetric analysis of compound 3 has been performed to determine the thermal stability. Along with molecular packing and thermal analysis, molecular docking has also been performed in the catalytic site of cyclooxygenase-2 to identify the potential anti-inflammatory activity of dimer 2 and 3. The above results suggest that the supramolecular aggregate structures which are formed in solution are of lowest energy. However, cyclooxygenase-2 active site prefers the higher energy conformers.
机译:本文描述了4-甲基-2-氧代-6-苯基-1,2-二氢吡啶-3-腈(1)及其丙烯桥二聚体2和3的X射线晶体学结果。通过单晶X射线晶体学和密度泛函理论研究,研究了丙烯连接基构象上的相互作用。 Hirshfeld表面分析已用于研究分子间的相互作用。但是,已经进行了化合物2和3的差示扫描量热分析以及化合物3的热重分析,以确定热稳定性。除了分子填充和热分析外,还已经在环氧合酶2的催化位点进行了分子对接,以鉴定二聚体2和3的潜在抗炎活性。以上结果表明,溶液中形成的超分子聚集体结构能量最低。但是,环氧合酶2活性位点更喜欢能量更高的构象体。

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