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151.
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
152.
V. A. Yanchenko A. M. Demchenko M. O. Lozinskii 《Chemistry of Heterocyclic Compounds》2004,40(4):516-518
We propose a method for obtaining derivatives of 7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine by alkylation of 4-amino-5-methyl-4H-1,2,4-triazole-3-thiol by substituted -chloroacetanilides, followed by cyclization of the intermediate by phosphorus oxychloride. 相似文献
153.
2'-azido-2'-deoxyribonucleoside 5'-diphosphates are mechanism-based inhibitors of Ribonucleotide Reductase. Considerable effort has been made to elucidate their mechanism of inhibition, which is still controversial and not fully understood. Previous studies have detected the formation of a radical intermediate when the inhibitors interact with the enzyme, and several authors have proposed possible structures for this radical. We have conducted a theoretical study of the possible reactions involved, which allowed us to identify the structure of the new radical among the several proposals. A new reactional path is also proposed that is the most kinetically favored to yield this radical and ultimately inactivate the enzyme. The energetic involved in this mechanism, both for radical formation and radical decay, as well as the calculated Hyperfine Coupling Constants for the radical intermediate, are in agreement with the correspondent experimental values. This mechanistic alternative is fully coherent with remaining experimental data. 相似文献
154.
Cerium-doped terbium aluminum garnet phosphors, Tb3Al5O12:Ce3+ (TAG:Ce3+), were prepared with different methods: co-precipitation (CP), half dry-half wet (HDHW), sol-combustion (SC) and Pechini method plus conventional solid state reaction (SS) method. Comparative study on the phase-formation, particle size, morphologies and luminescent characteristics of the phosphors synthesized with different methods was carried out by means of XRD, FE-SEM and photoluminescence (PL) analysis and SC method was confirmed by the comparison of the results to be an easy and an effective process for preparing efficient and nano-sized Tb3Al5O12:Ce3+ phosphors. Various factors influencing particle size, morphology and PL of the phosphors, such as precursor preparation, reaction temperature and heating time, were also investigated. Light-emitting diodes (LEDs) were fabricated with each phosphor and a ∼460 nm emitting InGaN chip. The LEDs from SS, HDHW and CP exhibit strong white emission while those from SC and Pechini emit yellow, revealing that the emission characteristics of LEDs are influenced not only by the morphology and the particle size of the phosphors, but also by the preparing process of the phosphors. 相似文献
155.
Gertraud Chiste Helmut Egg Klemens Kraus Elisabeth Pipitz Elisabeth Spanyar 《Monatshefte für Chemie / Chemical Monthly》1991,122(6-7):537-544
Summary A new method for the synthesis of 1,2-diaryl-1,2-dihydro-5-methyl-3H-pyrazol-3-ones3 and 4-acetyl-1,2-diaryl-1,2-dihydro-5-methyl-3H-pyrazol-3-ones5 is presented. The reaction of 4,4-disubstituted 1,2-diarylhydrazines1 with acetic anhydride in the presence of an equimolar amount of 4-(dimethylamino)pyridine leads to mixtures of the corresponding acetyl derivatives2 and3. Under the same conditions, 2,2-disubstituted 1,2-diarylhydrazines yield mixtures of3 and5.
4-(Dimethylamino)pyridin-katalysierte Reaktion von 1,2-Diarylhydrazinen mit Essigsäureanhydrid
Zusammenfassung Eine neue Methode zur Synthese von 1,2-Diaryl-1,2-dihydro-5-methyl-3H-pyrazol-3-onen3 und 4-Acetyl-1,2-diaryl-1,2-dihydro-5-methyl-3H-pyrazol-3-onen5 wird beschrieben. Die Reaktion von 4,4-disubstituierten 1,2-Diaryl-hydrazinen1 mit Essigsäureanhydrid führt in Gegenwart eines Äquivalentes 4-(Dimethylamino)pyridin zu Gemischen der entsprechenden Acetylderivate2 und3. Unter den gleichen Bedingungen werden aus 2,2-disubstituierten 1,2-Diarylhydrazinen Gemische aus3 und5 erhalten.相似文献
156.
157.
Synthesis, structure and magnetic properties of the S=1/2, one-dimensional antiferromagnet, Y5Re2O12
Lisheng Chi 《Journal of solid state chemistry》2003,172(2):451-457
Single crystals of Y5Re2O12 have been grown, and the crystal structure has been determined by X-ray diffraction. This compound crystallizes in space group C2/m with cell dimensions of a=12.4081(10) Å b=5.6604(5)Å, c=7.4951(6) Å, β=107.837(3)°, Z=2. The final refinement led to R1=0.0238, WR2=0.0459 for 1053 observed reflections with F>4σ(F0). Edge-sharing ReO6 octahedra form infinite linear [ReO2O4/2]n chains along the b direction with alternating short and long Re-Re distances. Three crystallographically independent yttrium atoms surround O2 to form OY4 tetrahedra, which share edges and corners in the ab plane to form a two-dimensional Y5O4 network which separates the [ReO2O4/2]n magnetic chains. This compound is therefore isostructural with the series Ln5Re2O12Ln=Gd-Lu, which have been known since 1969. The average Re oxidation state is +4.5 in the chains and a reasonable, if qualitative MO scheme results in one unpaired electron per Re dimer. Consistent with this, magnetic susceptibility data can be fitted to the one-dimensional antiferromagnetic Heisenberg model with S=1/2 and parameters Jintra/k=−89(1)K, g=2.15(4) and χ(TIP)=5(1)×10−4 emu/mol. There is no sign of long-range magnetic order down to 2 K. These results are contrasted with those for the isostructural Y5Mo2O12. 相似文献
158.
Microwave synthesis,characterization and catalytic properties of titanium-incorporated ZSM-5 zeolite
Taihuan Jin Young Kyu Hwang Do-Young Hong Sung Hwa Jhung Jin-Soo Hwang San-Eon Park Young Ho Kim Jong-San Chang 《Research on Chemical Intermediates》2007,33(6):501-512
Titanium-incorporated ZSM-5 zeolites (Si/Al = 50–200 and Si/Ti = 70) were successfully synthesized in a one-step sol-gel process
under microwave irradiation. The characteristics of Ti-ZSM-5 zeolites were investigated using X-ray power diffraction, UV/Vis-DRS,
FT-IR spectroscopy and solid-state 27Al-NMR to monitor the physico-chemical properties. Simultaneously, the acidic properties were characterized by the NH3-TPD profile. The characterization results revealed that the Ti4+ and Al3+ ions were well incorporated into the framework of Ti-ZSM-5 zeolite. The prepared zeolite was moderately active but selective
in the dehydration of methanol to dimethyl ether. 相似文献
159.
流动注射在线阴离子树脂预富集火焰原子吸收测定痕量铜 总被引:10,自引:0,他引:10
研究了以阴离子交换树脂作吸附剂的流动注射在线微柱预富集火焰原子吸收测定铜的新方法。在最佳条件下富集150s,富集23倍,检出限0.2μg/L,RSD为1.6%,分析速度20次/h。天然水样中可能存在的离子不干扰铜的测定。所建立的方法已用于水样中痕量铜的测定。 相似文献
160.