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蛋白酪氨酸磷酸酯酶-1B(PTP1B)是抗糖尿病治疗的重要靶点,因此创制活性优良的PTP1B抑制剂具有重要意义。 本文设计并合成了11个含1,3-硒唑和1,2,4-三唑活性组块新型结构目标分子(ZLXZ1-ZLXZ11),并利用傅里叶变换红外光谱仪(FTIR)、核磁共振波谱仪(NMR)和高分辨质谱(HRMS)等对其进行了结构表征。 首先选择ZLXZ1和ZLXZ11在MOE 2015.10程序上,与PTP1B进行分子对接模拟,结果表明,在ZLXZ1分子中硒唑环上的硒原子与PTP1B中副催化位点Tyr46、Ala217、Lys120和Asp 48分别形成了π-H作用和氢键作用。 在ZLXZ11分子中硒唑上的硒原子与PTP1B中Asp181、Arg221和Asp48形成了氢键作用。 在分子对接模拟的基础上,测试了11个目标分子的抑制活性,结果表明,所有目标分子的抑制率均在87.02%以上,其中3个目标分子PTP1B抑制活性高于阳性参照物齐墩果酸,抑制活性优良,有望成为潜在的PTP1B抑制剂。 相似文献
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2-甲基-2-(2-硝基乙烯基)-1-苯并环酮的对映选择合成 总被引:3,自引:2,他引:1
在有些具有强烈生理活性的天然产物分子中,存在保持其特殊分子骨架的不对称季碳,是具有特定生理活性的决定性因素.利用SMP[S-(-)-2-methoxymethyl-pyrrolidine]作为手性离去基团,通过对映选择加成-消除反应构筑不对称季碳,是... 相似文献
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设计合成了18个以吡唑桥连1,3,4-噁二唑和1,3,5-三嗪的新型多杂环分子[7A(a~f),7B(a~f)和7C(a~f)];通过红外光谱(IR)、核磁共振波谱(NMR)和高分辨质谱(HRMS)等对目标分子进行了结构表征;评价了目标分子对蛋白酪氨酸磷酸酯酶1B(PTP1B)和细胞分裂周期25磷酸酯酶B(Cdc25B)的抑制活性.结果表明,所有目标分子对PTP1B和Cdc25B均有较好的抑制活性,其中,9个目标分子表现出优异的PTP1B和Cdc25B抑制效果,IC50值低于齐墩果酸(PTP1B抑制活性测试参照物)和正钒酸钠(Cdc25B抑制活性测试阳性参照物),有望成为潜在的PTP1B和Cdc25B抑制剂. 相似文献
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具有双环笼状结构的磷酸酯类化合物的合成始于60年代。由于其分子呈高度对称的笼状结构及其衍生物具有很强的生物活性而且作用机理独特,引起人们普遍的关注。某些衍生物可用作杀菌剂,杀螨剂,除草剂,灭火剂,树脂稳定剂等等.由于此类化合物的生理作用机理不同于常用的有机磷农药.因此,可能会成为潜在的农药新途径。对此类化合物的晶体结构的测定,至今只有有限文献报导,为了研究其分子结构与化学性质及生物活性的关系,本文分析了四个磷氧杂双环磷酸酯类化合物的晶体结构,其合成方法已有报导。 相似文献
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WAN Jun LI Chun-li LI Xue-mei ZHANG Shu-sheng 《高等学校化学研究》2006,22(4):465-467
The title compound was synthesized and characterized by IR, ^1H NMR, elemental analysis and single crystal X-ray diffraction analysis. Its biological activities were also tested. The results show that the title compound reveals inhibiting activities towards wheat gibberellin, apple ringspot, tomato early blight, peanut cercospora arachidicola and stem wilt of asparagus. 相似文献
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A novel bifunctional blue-light material, 9-(pyren-1-yl)-9H-carbazole (CzPy), has been syn-thesized and its structure is identified by electron ionization mass spectrometry, 1H NMR, and element analysis. The absorption, photoluminescence spectra and thermal properties were studied, results showedthat CzPy was stable under ambient conditions with a blue-light emission (461 nm).Additionally, its electroluminescence properties were characterized with four different devices. Results indicated a maximum luminous efficiency reached 1.56 cd/A and maximum luminance up to 3526 cd/m2 at 10 V with commission international De L'Eclairage coordinates of (0.20, 0.24) when it was used as emitter. Furthermore, CzPy also indicated hole-transporting ability. 相似文献
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Thomas C.W.MAK 《中国化学快报》2004,15(2):159-162
In a previous communication1, we reported a novel photo-induced coupling of 9-fluorenylidenemalononitrile 1 with the coenzyme NADH model 10-methyl-9, 10-dihydroacridine (AcrH2) to give 9-dicyanomethyl-9-(10-methyl-9-acridinyl)fluorene and proposed a mechanism involving photo-induced electron transfer-proton transfer and radical coupling. This is a scarce mechanism for the reaction of NADH models2, which usually takes place by a formal hydride transfer pathway3. In view of the novelty of t… 相似文献
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B. Sapiyanskaite V. Mickevicius G. Mikulskene 《Chemistry of Heterocyclic Compounds》2003,39(9):1142-1152
Derivatives of 1-(9-alkyl-9H-carbazol-3-yl)-4-carboxy-2-pyrrolidinones (methyl esters, hydrazides) were synthesized. The condensation of the synthesized hydrazides with aromatic aldehydes, acetylacetone, and acetoacetic ester was studied. Structure of the obtained compounds was confirmed by IR and NMR spectroscopy. The specific characteristics of the substituents are discussed. 相似文献
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《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2017,129(42):13191-13195
Mycobacterium tuberculosis (Mtb) DprE1, an essential isomerase for the biosynthesis of the mycobacterial cell wall, is a validated target for tuberculosis (TB) drug development. Here we report the X‐ray crystal structures of DprE1 and the DprE1 resistant mutant (Y314C) in complexes with TCA1 derivatives to elucidate the molecular basis of their inhibitory activities and an unconventional resistance mechanism, which enabled us to optimize the potency of the analogs. The selected lead compound showed excellent in vitro and in vivo activities, and low risk of toxicity profile except for the inhibition of CYP2C9. A crystal structure of CYP2C9 in complex with a TCA1 analog revealed the similar interaction patterns to the DprE1–TCA1 complex. Guided by the structures, an optimized molecule was generated with differential inhibitory activities against DprE1 and CYP2C9, which provides insights for development of a clinical candidate to treat TB. 相似文献
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Honeyman B Spalding C Jensen D Haddon RC 《Magnetic resonance in chemistry : MRC》2005,43(12):1053-1056
9-Hydroxyphenalenone is a planar multicyclic beta-keto-enol that demonstrates C2V symmetry on the NMR timescale. Off-axis substitution breaks the molecular symmetry and results in tautomers. 1H and 13C NMR assignments were made for 9-hydroxyphenalenone and three methyl derivatives, and the solution-phase tautomers were determined. 相似文献
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钇对Mg-9Al-1Si合金蠕变抗力和微观组织的影响 总被引:2,自引:0,他引:2
研究了Mg-9Al-1Si-xY合金的高温蠕变性能及其微观组织与力学性能的关系。该合金中的主要强化相Mg2Si呈粗大的汉字状,分布在晶界的周围,在受到应力时,这种汉字状相与基体的界面处易产生微裂纹,降低合金的抗拉强度、塑性等力学性能。在Mg-9Al-1Si合金中加入微量的Y以后,合金的组织得到明显的细化,Mg2Si强化相形貌由粗大的汉字状转变为细小、弥散分布的颗粒状。显微组织的改善,使得Mg-9Al-1Si合金的室温和高温力学性能均有一定的提高,并明显改善了Mg-9Al-1Si的抗蠕变性能。 相似文献
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WANG Yu-huan WANG Guo-jia ZHANG Wei-ge DU BO FANG BO-yan YU Gui CHENG Yue-mei 《高等学校化学研究》1994,10(3):266-271
Synthesesof3-Methyl-1-propyl-4-piperidoneand1-Methyl-3,7-dipropyl-3,7-diazabicyclo[3,3,1]nonan-9-oneWANGYu-huan,WANGGuo-jia,Z... 相似文献
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I. Iriepa J. Bellanato F. J. Villasante E. Glvez A. Martín P. Gmez-Sal 《Journal of Molecular Structure》2004,708(1-3):117
A series of benzimidazole, thiazole and benzothiazole carbamates derived from 9-methyl-9-azabicyclo[3.3.1]nonan-3α-ol was synthesized and studied by 1H, 13C, 2D NMR and IR spectroscopy. To assist in the interpretation of the spectroscopic data, the crystal structure of 3 (9-methyl-9-azabicyclo[3.3.1]nonan-3α-yl 2-amino-1H-benzimidazole-1-carboxilate) was determined by X-ray diffraction. It has been found that 1-carbamates and 2-carbamates can be obtained in the case of the benzimidazole derivatives. The benzimidazole-1-carbamates are obtained in higher yields (41, 38%) than the benzimidazole-2-carbamates (3, 9%). The compounds studied displayed in CDCl3 solution a preferred chair–boat conformation with the substituted ring in a distorted boat form and the N–CH3 substituent in an axial position with respect to the chair piperidine ring. This conformation is similar to that determined by X-Ray diffraction for compound 3. 相似文献