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首页> 外文期刊>Journal of Molecular Biochemistry >Crystal structure and docking studies of hexahydrocycloocta[b]pyridine-3-carbonitriles
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Crystal structure and docking studies of hexahydrocycloocta[b]pyridine-3-carbonitriles

机译：六氢环辛八[b]吡啶-3-甲腈的晶体结构和对接研究

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摘要

The crystal structures of two new isomorphous pyridine structures, 2-ethoxy-4-(2-flurophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (Ia) and 2-methoxy-4-(4-isopropylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (Ib) were elucidated by single crystal X ray diffraction. Compound (Ia) C20H21FN2O, crystallizes in the monoclinic system, space group P21 with a = 7.0738 (3) ?, b = 17.3519(8) ?, c = 14.4239 (7) ?, b = 91.837 (2)° and Z = 4. The compound (Ib), C22H25N2O, crystallizes in the same crystal system as compound (Ib), space group P21/c with a = 9.7123(6) ?, b = 20.6046(9) ?, c = 10.4657(6) ?, b = 117.208 (3)° and Z = 4. The central heterocyclic ring adopts a planar conformation and the cyclooctane ring adopts a twisted boat chair conformation in both (Ia) and (Ib). The synthesized compounds were screened for their anti-tuberculosis activity and were used to identify lead structures through docking studies, by automated docking. This approach was used to determine the orientation of inhibitors bound in the active site with the enzyme N-acetyl-gamma-glutamyl-phosphate reductase that is involved in arginine biosynthesis in M. tuberculosis (MtbAGPR). Details of the preparation, crystal structure determination, intra and inter molecular interactions of the compounds and their docking studies are given.
机译：两种新的同构吡啶结构，2-乙氧基-4-（2-氟苯基）-5,6,7,8,9,10-六氢环辛[b]吡啶-3-甲腈（Ia）和2-甲氧基的晶体结构通过单晶X射线衍射阐明了-4-（4-异丙基苯基）-5,6,7,8,9,10-六氢环辛基[b]吡啶-3-甲腈（Ib）。化合物（Ia）C20H21FN2O在单斜晶系系统中结晶，空间群P21 / n具有a = 7.0738（3），b = 17.3519（8），c = 14.4239（7），b = 91.837（2）°和Z =4。化合物（Ib）C22H25N2O在与化合物（Ib）相同的晶体系统中结晶，空间群P21 / c的a = 9.7123（6）α，b = 20.6046（9）α，c = 10.4657（ 6）α，b ＝ 117.208（3）°，Z ＝ 4。在（Ia）和（Ib）中，中央杂环为平面构型，环辛烷环为扭曲的船椅构型。筛选合成的化合物的抗结核活性，并通过对接研究（通过自动对接）用于鉴定先导结构。该方法用于确定与结核分枝杆菌（MtbAGPR）的精氨酸生物合成有关的酶N-乙酰基-γ-谷氨酰磷酸还原酶结合在活性位点的抑制剂的方向。给出了化合物的制备，晶体结构确定，分子内和分子间相互作用及其对接研究的详细信息。

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