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71.
72.
Designing peptide inhibitors of the p53-MDM2 interaction against cancer is of wide interest. Computational modeling and virtual screening are a well established step in the rational design of small molecules. But they face challenges for binding flexible peptide molecules that fold upon binding. We look at the ability of five different peptides, three of which are intrinsically disordered, to bind to MDM2 with a new Bayesian inference approach (MELD × MD). The method is able to capture the folding upon binding mechanism and differentiate binding preferences between the five peptides. Processing the ensembles with statistical mechanics tools depicts the most likely bound conformations and hints at differences in the binding mechanism. Finally, the study shows the importance of capturing two driving forces to binding in this system: the ability of peptides to adopt bound conformations () and the interaction between interface residues (). 相似文献
73.
Kh. S. Shikhaliev E. V. Leshcheva A. S. Solov'ev 《Chemistry of Heterocyclic Compounds》2003,39(3):335-339
8-R-1-Aryl-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinolines have been synthesized by the Bischler-Melau reaction in the series of 6-R-2,2,4-trimethylhydroquinolines. 相似文献
74.
Hiromu Hayashi 《Catalysis Surveys from Japan》1999,3(1):43-52
Additive telluromolybdates, MoO3·2TeO2 and MIIO·TeO2·MoO3 (MIITeMoO6; MII = Co, Mn, Zn), converted ethyl lactate selectively to pyruvate in a vaporphase fixedbed flow system at 250–300 °C. A synergy in activity was observed for binary TeO2–MoO3, and crystalline Te2MoO7 was suggested as the active species. The Rietveld analysis of powder XRD patterns of ternary CoTeMoO6 revealed the layer structure quite different from that of the reference Te2MoO7, but tellurium was again located adjacent to molybdenum linked through lattice oxygen. 相似文献
75.
1-(2,6-二氯-4-硝基苯)-3-(4-硝基苯)-三氮烯与铜的显色反应研究及其应用 总被引:9,自引:0,他引:9
研究了新试剂1-(2,6-二氯-4-硝基苯)-3-(4-硝基苯)-三氮烯(DCNPNPT)与铜(Ⅱ)显色反应。在表面活性剂Tween-80存在下,pH 9.0~10.0范围内,铜(Ⅱ)与DCNPNPT形成1:4黄色配合物,其最大吸收波长为460nm,用双峰双波长法测定,表观摩尔吸光系数为1.I×10~5L·mol~(-1)·cm~(-1)。铜(Ⅱ)含量在0~240μg·L~(-1)范围内符合比耳定律。拟定方法用于铜矿和环境水标样中铜的测定,结果满意。 相似文献
76.
A Minor New Flavone from Scutellaria baicalensis Georgi 总被引:1,自引:0,他引:1
A new flavone,6,2′-dihydroxy-5,7,8,6′-tetramethoxyflavone,was isolated from the roots of Scutellaria baicalensis. Its structure was established on the basis of spectral evidences. 相似文献
77.
78.
Hidetoshi Taima 《Tetrahedron letters》2005,46(24):4161-4164
Two esters of chlorin e6 have been synthesized by esterification with aminoalcohols via the formation of acid chloride using oxalyl chloride and converted to the corresponding cationic water-soluble esters of chlorin e6. The visible absorption and circular dichroism spectra have revealed that these two cationic chlorin e6 esters synthesized are readily soluble in water as a monomer. 相似文献
79.
Two kinds of ab initio calculations (B3LYP and HF) using the GIAO approach have been carried out for fifteen H, three Li, three B, eleven C, seven N, nine O, four F, three Si, four P, six S and five Cl containing derivatives. The calculated absolute nuclear shieldings have been compared with experimental absolute values (either measured or estimated from relative chemical shifts) when available or with relative chemical shifts (11B, 35Cl). The correlations range from good to excellent and only three compounds (PN, P2H2, SO2) deviate significantly. 相似文献
80.
An efficient synthesis of 6-azapregnane derivatives and their biological activity is described. The nitrogen was introduced into the B ring using Beckmann rearrangement of the (E)-oxime of 6-oxo-B-nor-5α-pregnane derivatives. The required 3α-hydroxyl was produced either by solvolysis of the corresponding 3β-mesyloxy group or by the Meerwein-Ponndorf-Verley reduction of the 3-oxo group; this reduction could be carried out selectively with an unprotected 3,20-dioxo derivative. The binding of the 6-aza-steroids to the γ-aminobutyric acid receptor (GABAA) was measured using [35S]-tert-butyl-bicyclo[2.2.2]phosphorothionate (TBPS) and [3H]flunitrazepam. The only analogue to be slightly active was that lacking any oxygen function in position 3. 相似文献