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1.
GABAA五种亚型受体与BZ配基的3D-QSAR研究 总被引:1,自引:0,他引:1
GABAA受体是中枢神经系统内重要的抑制性受体,有广泛的神经生理活性.由于镇静/抗惊厥药物在临床上的广泛应用,使得其中苯并二氮杂作用位点尤为重要.我们用比较分子场法(CoMFA)对一系列咪唑苯并二氮杂类化合物(BZ)与五种重组受体亚型的亲和力进行了结构活性关系研究,得到的一组模型都有较高的交叉验证系数.并在此基础上,建立了非交叉验证的一组PLS模型.用该组模型对随机选择的6个化合物组成的测试集进行了预测,都得到了相当满意的结果,表明所建立的一组模型具有良好的预测能力.本研究对于设计高亲和力的BZ受体的配基和研究GABAA受体的模型有指导意义. 相似文献
2.
Oxidation of a β-aziridinyl alcohol with tetrapropylammonium perruthenate yields a pyrrole and two unusual imine derivatives of fumaraldehyde. 相似文献
3.
Nabila A. Al-Jaber Amal S.A. Bougasim Makarem M.S. Karah 《Journal of Saudi Chemical Society》2012,16(1):45-53
Michael addition reaction of 1,3-diphenyl-propenone 1a, e, and f with o-amino thiophenol in the presence of indium trichloride gave the benzothiazine derivatives 2a–c. Condensation of the compound 1a, e with o-phenylene diamine in triethylamine gave the benzodiazepine derivatives 3a–b. Cyclization of 1d with malononitrile in the presence of NaOR/EtOH gave the compound 4. Addition of thiobarbituric acid in triethylamin to 1a gave 5. Condensation of compound 1c with malononitrile in the presence ammonium acetate gave compound 6. 1,3-diphenyl-propenone 1a used as key starting chalcone to react with different active methylene reagents under phase-transfer catalysis condition gave compound 7–9. The structures of the prepared compounds were mainly confirmed on the basis of spectroscopic methods. 相似文献
4.
Christopher S. Chambers 《Tetrahedron letters》2010,51(37):4859-5151
Intramolecular 1,3-dipolar cycloaddition between an alkyne and an azide leads to a series of 1,2,3-triazolo-fused 1,4-benzodiazepines, 1,2,5-benzothiadiazepines, pyrrolobenzodiazepines and pyrrolobenzothiadiazepines (eight examples). The products are privileged structures in medicinal chemistry. The precursor azido alkynes are obtained, usually as transient intermediates, by treatment of the corresponding aldehydes (derived from α-amino acids) with the Bestmann-Ohira reagent. 相似文献
5.
The solution and solid state conformation of (S)-4,5,6,7-tetrahydro-5-methylimidazo [4,5,1-jk][1,4]-benzodiazepin-2(1H)-one (R78362) have been investigated by low temperature NMR and x-ray diffraction studies. The 1H NMR spectrum of R78362 shows no evidence of the presence of multiple conformers in the temperature range 340K - 177K. Molecular mechanisms and semiempirical molecular orbital calculations suggest that the nitrogen and ring inversion barriers of R78362 are small and thus a time-averaged 1H NMR spectrum is probably occurring at 298K. The x-ray diffraction data indicated that there were two independent molecules in the asymmetric unit of the crystal. The two molecules had similar conformations with the benzoimidazole ring being planar and the diazepine ring in a “half-chair” conformation. 相似文献
6.
Reaction of 2, 3-dihydro-1H-1. 5-benzodiazepines with dichlorocarbene generated in situ using benzyltriethylammonium chloride (TEBA) as a phase transfer catalyst in chloroform-aqueous sodium hydroxide mixture gave mainly 1,2-cycloadducts, cis and trans-1a, 3-disubstituted-1, 1-dichloro-1a, 2,3,4-tetrahydro-1H-azirino[1,2-a][1,5]benzodiazepines (2.3), and formylated 1,2-cycloadducts, trans-1a,3-disubstituted-1, 1-dichloro-4-formyl-1a, 2, 3, 4–1 H-azirino[1, 2-a][1, 5]benzodiacepines (4). The stereo-structures of cycloadducts and the mechanism are also discussed. 相似文献
7.
A novel conversion of 2, 4‐diaryl‐2, 3‐dihydro‐1 H‐1, 5‐benzodiazepins into 2, 4‐diaryl‐3 H‐1, 5‐benzodiazepines by the reaction with m‐chloroperbenzoic acid (MCPBA) was reported. 相似文献
8.
《Tetrahedron letters》2019,60(43):151164
A collection of 1,2,3-triazole fused benzooxazepine and benzodiazepine analogues was prepared by one pot azide substitution and intramolecular azide-olefin oxidative cycloaddition sequence under metal-free conditions. 相似文献
9.
Souhail Tebib Jean-Jacques Bourguignon Camille-Georges Wermuth 《Journal of computer-aided molecular design》1987,1(2):153-170
Summary Applied to seven potent benzodiazepine-receptor ligands belonging to chemically different classes, the active analog approach allowed the stepwise identification of the pharmacophoric pattern associated with the recognition by the benzodiazepine receptor.A unique pharmacophore model was derived which involves six critical zones: (a) a -electron rich aromatic (PAR) zone; (b) two electron-rich zones 1 and 2 placed at 5.0 and 4.5 Å respectively from the reference centroid in the PAR zone; (c) a freely rotating aromatic ring (FRA) region; (d) an out-of-plane region (OPR), strongly associated with agonist properties; and (e) an additional hydrophobic region (AHR).The model accommodates all presently known ligands of the benzodiazepine receptor, identifies sensitivity to steric hindrance close to the 1 zone, accounts forR andS differential affinities and distinguishes requirements for agonist versus non-agonist activity profiles.Abbreviations Pyrazoloquinolines
CGS (2-phenyl-2,5-dihydro pyrazolo [4,3-c] quinoline-3 (3H)-one)
- Cinnolinones
CIN (2-(4-methoxyphenyl)-benzo [h] 3-cinnolinone
- Triazolophthalazines
TZPH (3-(4-methoxyphenyl)-6 pyrrolidinotriazolo [4,3-a] phthalazine
- Cyclopyrrolones
RP 27267, CLO ([6-(5-chloro-2-pyridyl)-6,7-dihydro-7 oxo-5H-pyrrolo [3,4-b]pyrazin-5-yl] 4-methyl-l-piperazine carboxylate)
- Phenylquinolines
PK (phenyl-2 (morpholinocarbonyl methyl oxy)-4 quinoline
- -Carbolines
BCC (3-carboethoxy--carboline)
- Benzodiazepines: Diazepam
DZ (7-chloro-1,3-dihydro-1-methyl-5 phenyl-2H-1,4-benzodiazepin-2-one) 相似文献
10.