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51.
《Tetrahedron letters》2019,60(20):1375-1378
This study reported a stereoselective synthesis of (+)/(+)-pentenomycin I in 4–5 steps through regioselective silylation, optical resolution and dihydroxylation, followed by an olefin formation, from a known racemic cyclopentenone prepared from 2-deoxy-d-glucose. We also accomplished the transformation of a common intermediate into a variety of analogs. In addition, the antimicrobial activities of the pentenomycin analogs were evaluated, which revealed important structural factors of pentenomycins for the antimicrobial activities. 相似文献
52.
Summary The lipophilicity of 28 modified crown ether derivatives was determined by reversed-phase thin-layer chromatography (RPTLC) using various organic phases and supports. The lipophilicity values determined in different RPTLC systems showed good correlations, however the quality of the organic phase (methanol, acetone, acetonitrile) and the support characteristics influenced to a small extent the determination. 相似文献
53.
Paulette A. Greenidge Alfred Merz Gerd Folkers 《Journal of computer-aided molecular design》1995,9(6):473-478
Summary A representative range of pyrimidine nucleoside analogues that are known to inhibit herpes simplex virus (HSV) replication have been used to construct receptor binding site models for the varicella-zoster virus (VZV), thymidine kinase (TK) and human TK1. Given a set of interacting ligands, superimposed in such a manner as to define a pharmacophore, the pseudoreceptor modelling technique Yak provides a means of building binding site models of macromolecules for which no three-dimensional experimental structures are available. Once the models have been evaluated by their ability to reproduce experimental binding data [Vedani et al., J. Am. Chem. Soc., 117 (1995) 4987], they can be used for predictive purposes. Calculated and experimental values of relative binding affinity are compared. Our models suggest that the substitution of one residue may be sufficient to determine ligand subtype affinity. 相似文献
54.
Bei Han Jing Long Liu Yi Huan Peng Li Qi Wu Zi Yun Lin Zhu Fang Shen Da Li Yin Hai Hong Huang 《中国化学快报》2012,23(3):297-300
Thirteen thiomorpholine-bearing compounds were designed and synthesized as dipeptidyl peptidase IV(DPP-IV) inhibitors, with natural and non-natural L-amino acids as the starting materials.Their structures were characterized by 1H NMR,13C NMR and HR-MS.The target compounds were screened for the DPP-IV inhibition,and the preliminary SAR result was obtained.Particularly, compounds 4c,4d and 4f with good DPP-IV inhibition in vitro were further evaluated through a mouse oral glucose tolerance test (OGTT).The preliminary result showed the potential value for further studies on those thiomorpholine-bearing compounds as DPP-IV inhibitors. 相似文献
55.
胶体颗粒的表面电荷密度和表面电位之间的关系是颗粒表面的基本性质之一.要确定这个关系,需要解Poisson-Boltzmann(PB)方程,求出颗粒外的电位分布.然而对于球形颗粒,PB方程却没有解析解.Loeb等,求出了数值解,近似解析表达式虽然很多,也比较复杂, 相似文献
56.
根据活性基团拼接原理, 以4-取代-苯胺为原料, 经重氮化、 关环和缩合反应合成了17个化合物1-(4-取代苯基)-5-取代苯基亚氨基-4-取代-1,2,3-三唑(7a~7c和13a~13d)和1-(4-取代苯基)-5-取代苄基氨基-4-取代-1,2,3-三唑(5a~5c, 10a~10c和14a~14d), 其中化合物5a~5c, 7b, 7c, 10a, 10c, 13b~13d和14b~14c为新化合物, 对所制备化合物的结构进行了表征. 生物活性测试结果表明, 所有化合物均表现出一定的抑菌活性, 对大肠杆菌的抑菌活性均优于氟康唑; 化合物7a和10c对金黄色葡萄球菌的抑制活性明显优于氟康唑; 而化合物13a和13d则对白色念球菌表现出良好的抑制活性, 与三氯生相当. 相似文献
57.
58.
Hui Tang Can-Hui Zheng Xiao-Hui Ren Jia Liu Na Liu Jia-Guo Lv Ju Zhu You-Jun Zhou 《中国化学快报》2013,24(3):219-222
A series of 1-(benzylamino)-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-l-yl)propan-2-ols compounds were synthesized and evaluated for their antifungal activities in vitro.The results showed that compounds 6A and 6B exhibited good antifungal activity.Compound 6A8 showed the strongest antifungal activity,which was significantly higher than that of the lead compounds and positive-control drugs Fluconazole and Itraconazole.In particular,the antifungal activity of compound 6A8 against Candida albicans and Candida krusei(MIC80 both at 0.00097μg/mL) was 515 and 64 times that of Fluconazole,respectively.The structure-activity relationships of the synthesized compounds were discussed,and the docking model of the target compounds with fungal lanosterol 14α-demethylase (CYP51) was analyzed. 相似文献
59.
Monika Tarnowska Adam Liwo Mark D. Shenderovich Inta Liepiņa Alexander A. Golbraikh Zbigniew Grzonka Anna Tempczyk 《Journal of computer-aided molecular design》1993,7(6):699-719
Summary The effect of the substitution in position 1 on the low-energy conformations of the oxytocin/vasopressin 20-membered ring was investigated by means of molecular mechanics. Three representative substitutions were considered: -mercapto-,-dimethyl)propionic acid (Dmp), (-mercapto-,-cyclopentamethylene)propionic acid (Cpp), both forming strong antagonists, and (,-dimethyl--mercapto)propionic acid (-Dmp), forming analogs of strongly reduced biological activity, with the -mercaptopropionic (Mpa) residue taken as reference. Both ECEPP/2 (rigid valence geometry) and AMBER (flexible valence geometry) force fields were employed in the calculations. Three basic types of backbone conformations were taken into account which are distinguished by the type of -turn at residues 3 and 4: 1/III, II, and I/III, all types containing one or two intra-annular hydrogen bonds. The allowed (ring-closed) disulfide-bridge conformations were searched by an algorithm formulated in terms of scanning the disulfide-bridge torsional angle C-S-S-C. The ECEPP/2 and AMBER energies of the obtained conformations were found to be in reasonable agreement. Two of the low-energy conformers of the [Mpa1]-compound agreed very well with the cyclic part of the two conformers found in the crystal structure of [Mpa1]-oxytocin. An analysis of the effect of -substitution on relative energies showed that the conformations with the N-C-CH2-CH2 (1) and C-CH2-CH2-S (1) angles of the first residue around (–100°, 60°) and (100°, –60°) are not affected; this in most cases implies a left-handed disulfide bridge. In the case of -substitution the allowed values of 1 are close to ± 60°. This requirement, being in contradiction to the one concerning -substitution, could explain the very low biological activity of the -substituted analogs. The conformational preferences of substituted compounds can largely be explained by the analysis of local interactions within the first residue. Based on the selection of the conformations which are low in energy for both the reference and -substituted compounds, two distinct types of possible binding conformations were proposed, the first one being similar to the crystal conformer with a left-handed disulfide bridge, the second one having a right-handed bridge, but a geometry different from that of the crystal conformer with the right-handed bridge. The first type of disulfide-bridge arrangement is equally favorable for both I/III and II types of backbone structure, while the second one is allowed only for the II type of backbone. No conformation of the I/III type has a low enough energy to be considered as a possible binding conformation for all of the active compounds studied in this work. 相似文献
60.
Siquan Feng Miao Jiang Xiangen Song Panzhe Qiao Li Yan Yutong Cai Bin Li Cunyao Li lili Ning Siyue Liu Weiqing Zhang Guorong Wu Jiayue Yang Wenrui Dong Xueming Yang Zheng Jiang Yunjie Ding 《Angewandte Chemie (International ed. in English)》2023,62(30):e202304282
Sulfur poisoning and regeneration are global challenges for metal catalysts even at the ppm level. The sulfur poisoning of single-metal-site catalysts and their regeneration is worthy of further study. Herein, sulfur poisoning and self-recovery are first presented on an industrialized single-Rh-site catalyst (Rh1/POPs). A decreased turnover frequency of Rh1/POPs from 4317 h−1 to 318 h−1 was observed in a 1000 ppm H2S co-feed for ethylene hydroformylation, but it self-recovered to 4527 h−1 after withdrawal of H2S, whereas the rhodium nanoparticles demonstrated poor activity and self-recovery ability. H2S reduced the charge density of the single Rh atom and lowered its Gibbs free energy with the formation of inactive (SH)Rh(CO)(PPh3-frame)2, which could be regenerated to active HRh(CO)(PPh3-frame)2 after withdrawing H2S. The mechanism and the sulfur-related structure–activity relationship were highlighted. This work provides an understanding of heterogeneous ethylene hydroformylation and sulfur-poisoned regeneration in the science of single-atom catalysts. 相似文献