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11.
Importance of cytochromes in cyclization reactions: Quantum chemical study on a model reaction of proguanil to cycloguanil 下载免费PDF全文
Minhajul Arfeen Dhilon S. Patel Sheenu Abbat Nikhil Taxak Prasad V. Bharatam 《Journal of computational chemistry》2014,35(28):2047-2055
Proguanil, an anti‐malarial prodrug, undergoes cytochrome P450 catalyzed biotransformation to the pharmacologically active triazine metabolite (cycloguanil), which inhibits plasmodial dihydrofolate reductase. This cyclization is catalyzed by CYP2C19 and many anti‐malarial lead compounds are being designed and synthesized to exploit this pathway. Quantum chemical calculations were performed using the model species (Cpd I for active species of cytochrome and N4‐isopropyl‐N6‐methylbiguanide for proguanil) to elucidate the mechanism of the cyclization pathway. The overall reaction involves the loss of a water molecule, and is exothermic by approximately 55 kcal/mol, and involves a barrier of approximately 17 kcal/mol. The plausible reaction pathway involves the initial H‐radical abstraction from the isopropyl group by Cpd I, followed by two alternative paths‐ (i) oxygen rebound to provide hydroxyl derivative and (ii) loss of additional H‐radical to yield 1,3,5‐triazatriene, which undergoes cyclization. This study helped in understanding the role of the active species of cytochromes in this important cyclization reaction. © 2014 Wiley Periodicals, Inc. 相似文献
12.
J. V.?Pinto M. M.?CruzEmail author R.C.?da Silva E.?Alves R.?González M.?Godinho 《The European Physical Journal B - Condensed Matter and Complex Systems》2005,45(3):331-338
The magnetic properties of Co and Ni nanosized aggregates
formed after implantation of nickel and cobalt ions in magnesium
oxide single crystals were investigated. The influence of the
implantation energy and annealing treatments was characterized. The
particle size distribution was determined from the combined analysis
of the magnetic moment dependence on both magnetic field and
temperature, and used to determine the magnetic anisotropy constant
of the aggregates. The results for nickel aggregates indicate the
presence of an antiferromagnetic layer after the annealing
treatments. 相似文献
13.
The methanolic extract of the aerial parts of Datura innoxia afforded a new withanolide, daturacin, the structure of which was elucidated as (20R, 22S)-21,24-epoxy-1,6-dioxo-14alpha-methoxy-5beta-witha-2,25(27)-dienolide (1) by an analysis of the spectroscopic data, including extensive NMR experiments. 相似文献
14.
In the early 1960s of the 20th century de Broglie was able to explain the cosmological observable red shift, without ad hoc assumptions. Starting from basic quantum considerations he developed his tired light model for the photon. This model explains in a single and beautiful causal way the cosmological redshift without need of assuming the Big Bang and consequently a beginning for the universe. Evidence coming from Earth sciences seems also to confirm these ideas and furthermore concrete proposal of laboratorial scale experiments that can test the model are reviewed. 相似文献
15.
O.?CondeEmail author A.J.?Silvestre 《Applied Physics A: Materials Science & Processing》2004,79(3):489-497
Laser-assisted chemical vapour deposition (LCVD) has been extensively studied in the last two decades. A vast range of applications encompass various areas such as microelectronics, micromechanics, microelectromechanics and integrated optics, and a variety of metals, semiconductors and insulators have been grown by LCVD. In this article, we review briefly the LCVD process and present two case studies of thin film deposition related to laser thermal excitation (e.g., boron carbide) and non-thermal excitation (e.g., CrO2) of the gas phase. PACS 81.15.Fg; 81.15.Kk 相似文献
16.
17.
Waheed S. KhanChuanbao Cao Faheem K. ButtZulfiqar Ali M. SafdarLiqing Pan M. Yasir RafiqueQurrat ul Ain Zahid UsmanGhulam Nabi 《Applied Surface Science》2011,257(16):7314-7319
We report here the evolution of zinc based high purity phases with novel morphologies such as Zn3N2 hollow structures, ZnO nanowires and nanopowders, as well as metallic Zn layered hexagonal microparticles at progressively increased reaction temperature of 600 °C, 700 °C, 800 °C under NH3 gas atmosphere using Zn powder precursor and keeping all other experimental parameters unchanged. Growth mechanism for Zn3N2 obtained by nitridation, ZnO by oxidation and Zn microparticles via thermal evaporation & condensation process are discussed briefly. The as-synthesized products were characterized by X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS) and scanning electron microscopy (SEM). Photoluminescence (PL) studies have revealed very interesting and infrequently observed emission bands at 378 and 661 nm for Zn3N2, 359 and 396 nm for ZnO as well as 389 nm for Zn polyhedral microparticles. 相似文献
18.
Tris(2‐aminoethyl)amine‐based ferrocene‐terminated dendrimers as burning rate catalysts for ammonium perchlorate‐based propellant decomposition 下载免费PDF全文
Zain‐ul‐Abdin Li Wang Haojie Yu Rizwan Ullah Khan Raja Summe Ullah Muhammad Haroon 《应用有机金属化学》2018,32(4)
Ferrocene‐based derivatives show potential application as burning rate catalysts (BRCs) for solid composite propellants. However, migration problems of simple ferrocene‐based derivatives limit their application as BRCs in solid composite propellants. To overcome the migration problems of ferrocene‐based BRCs and to enhance the burning rate of ammonium perchlorate (AP)‐based propellants, zero‐ to second‐generation tris(2‐aminoethyl)amine‐based ferrocene‐terminated dendrimers (G0, G1 and G2) were synthesized. The structures of G0, G1 and G2 were confirmed using 1H NMR, Fourier transform infrared and UV–visible spectroscopies. The electrochemical behavior of G0, G1 and G2 was investigated using cyclic voltammetry. It was found that G0, G1 and G2 showed redox behavior due to the presence of ferrocene and this redox behavior was diffusion controlled over the investigated scan range. The burning rate catalytic effect of G0, G1 and G2 on thermal decomposition of AP was investigated using thermogravimetry and differential thermogravimetry. G0, G1 and G2 showed good catalytic effect on the thermal decomposition of AP. Anti‐migration studies showed that migration of G0, G1 and G2 was much slower than that of 2,2‐bis(ethylferrocenyl)propane (catocene) and ferrocene. 相似文献
19.
20.
José Rául Quintero 《Journal of Dynamics and Differential Equations》2003,15(1):125-142
We study nonlinear orbital stability and instability of the set of ground state solitary wave solutions of a one-dimensional Boussinesq equation or one-dimensional Benney–Luke equation. It is shown that a solitary wave (traveling wave with finite energy) may be orbitally stable or unstable depending on the range of the wave's speed of propagation. 相似文献