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161.
A molecular dynamics (MD) simulation is employed to study the phase transition process in argon induced by shock wave transmission. Deriving the relation between the shock and piston velocities, the theoretical equation of state for argon is presented. Also, argon equation of state is obtained by measuring the quantities directly from simulations to be able to detect the phase transitions. The phase transition is also detected by using argon phase diagram and free energy calculations. A comparison shows good agreement between the theoretical and MD results for the phase transitions. Based on these simulations, it is concluded that under a shock wave transmission with suitable energy, the solid argon experiences a phase transition from solid to liquid and another from liquid to supercritical fluid. By reflecting the shock wave back at the end of its passage, the whole argon may reach the supercritical state. 相似文献
162.
Michael McKendall Tasha Smith Kien Anh Jamie Ellis Terri McGee Maryam Foroozesh Naijue Zhu Cheryl L. Klein Stevens 《Journal of chemical crystallography》2008,38(4):231-237
Abstract Cytochrome P450 enzymes are a superfamily of enzymes involved in the metabolism of endogenous compounds as well as xenobiotics.
Due to the large number of reactions catalyzed by these enzymes and their importance in drug metabolism and carcinogenesis,
they have been the focus of many studies over the years. Based on the knowledge that flavones are natural substrates of certain
P450 enzymes (such as P450 1A2) involved in carcinogenesis, we have synthesized and studied a number of flavonoids as potential
inhibitors of these enzymes. These compounds are structurally very similar to the natural flavone substrates of these enzymes
but have methoxy substituents at various positions. Here we are reporting the synthesis, structural analysis, X-ray crystal
structures, and preliminary inhibition studies of four methoxyflavones from this series. Crystallographic data: 2′-methoxyflavone,
P-1, a = 7.2994(8) ?, b = 8.3322(7) ?, c = 10.8240(10) ?, α = 97.905(8)°, β = 92.779(10)°, γ = 111.105(8)°, V = 604.9(1) ?3; 3′-methoxyflavone, P21/n, a = 15.1313(16) ?, b = 3.9699(4) ?, c = 19.9454(16) ?, β = 91.673(8)°, V = 1197.6(2) ?3; 4′-methoxyflavone, P21/n, a = 16.451(12) ?, b = 3.881(1) ?, c = 19.529(16) ?, β = 106.65(1)°, V = 1195.1(4) ?3; 3′,4′-dimethoxyflavone, C2/c, a = 30.819(5) ?, b = 4.0857(7) ?, c = 26.100(3) ?, β = 124.21(1)°, V = 2717.6(7) ?3.
Index Abstract Methoxyflavone Inhibitors of Cytochrome P450
Michael McKendall, Tasha Smith, Kien Anh, Jamie Ellis, Terri McGee, Maryam Foroozesh, Naijue Zhu and Cheryl L. Klein Stevens*
This paper is a report of the synthesis, structural analysis, X-ray crystal structures, and preliminary inhibition studies
of 2′-methoxyflavone, 3′-methoxyflavone, 4′-methoxyflavone, and 3′,4′-dimethoxyflavone.
相似文献
Cheryl L. Klein StevensEmail: |
163.
Ali Darehkordi Maryam Hosseini Fariba Rahmani 《Journal of heterocyclic chemistry》2019,56(4):1306-1311
Syntheses of fused heterobicyclic systems containing 1,2,4‐triazolopyridinone moieties were accomplished by heterocyclization of 1,6‐diamino‐2‐oxo‐4‐phenyl‐1,2‐dihydropyridine‐3,5‐dicarbonitriles and ninhydrin in ethanol and in the presence of boric acid as a catalyst in 30 min at room temperature. All compounds have been screened for their photophysical properties. Results showed that all compounds exhibit near infrared emissions at 876 nm. 相似文献
164.
In this work, neat and supported H6P2W18O62 into nanocage of β‐zeolite were synthesized. However, H6P2W18O62 into nanocage of β‐zeolite was synthesized via template synthesis method. In addition, TiO2 was supported on H6P2W18O62/β zeolite by impregnation method. The obtained materials were characterized by XRD, FT‐IR, UV‐Vis, FESEM and EDS techniques. Also, W and Ti contents of the catalyst were determined by ICP and EDS technique. The results reveal that the photocatalyst performance depends on catalyst loading, pH effect, and methyl orange concentration. Photocatalytic degradation of methyl orange follows a pseudo‐first order kinetic. The chemical oxygen demand (COD) experimental proved mineralization of methyl orange. Another reason for degradation and mineralization of methyl orange is the absence of hydrazine at the end of reaction which is one of the photodecolorization products. The plausible mechanism for photodegradation of MO was proposed. 相似文献
165.
Marc F. Tesch Shannon A. Bonke Travis E. Jones Maryam N. Shaker Jie Xiao Katarzyna Skorupska Rik Mom Jens Melder Philipp Kurz Axel Knop‐Gericke Robert Schlgl Rosalie K. Hocking Alexandr N. Simonov 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(11):3464-3470
Manganese oxide (MnOx) electrocatalysts are examined herein by in situ soft X‐ray absorption spectroscopy (XAS) and resonant inelastic X‐ray scattering (RIXS) during the oxidation of water buffered by borate (pH 9.2) at potentials from 0.75 to 2.25 V vs. the reversible hydrogen electrode. Correlation of L‐edge XAS data with previous mechanistic studies indicates MnIV is the highest oxidation state involved in the catalytic mechanism. MnOx is transformed into birnessite at 1.45 V and does not undergo further structural phase changes. At potentials beyond this transformation, RIXS spectra show progressive enhancement of charge transfer transitions from oxygen to manganese. Theoretical analysis of these data indicates increased hybridization of the Mn?O orbitals and withdrawal of electron density from the O ligand shell. In situ XAS experiments at the O K‐edge provide complementary evidence for such a transition. This step is crucial for the formation of O2 from water. 相似文献
166.
Hosna Rezaee Ali Nikpay Maryam Soltani 《Journal of Dispersion Science and Technology》2019,40(4):587-593
In this study, a pH-sensitive drug release system was prepared by zeolite Y nanoparticles and tannic acid. Zeolite Y nanoparticles were synthesized via hydrothermal synthesis of colloidal suspensions and after that, were coated with tannic acid. In order to evaluate its performance, metronidazole as an anti-protozoan drug was loaded into nanocarriers via immersing method to study the in-vitro drug delivery behavior. This nanocomposite carriers represented pH-sensitive behavior and had more and faster release in acidic medium. In-vitro effects of metronidazole-loaded nanoparticles was measured against Trichomonas gallinae trophozoites in Trypticase Yeast extract Maltose medium. The results suggested that metronidazole-loaded and tannic acid-modified zeolite Y nanoparticles could be a potential anti-trichomonal agent. 相似文献
167.
Alireza Kaviani Sirus Javadpour Maryam Ayatollahi Reza Bazargan-Lari 《International Journal of Polymer Analysis and Characterization》2019,24(3):191-203
In the present research, chitosan/collagen and chitosan/collagen/nano-hydroxyapatite (nHAP) hydrogel nanocomposites were prepared using naturally extracted chitosan from Persian Gulf shrimp wastes and rat tail-tendon collagen. Freeze-gelation method was used to prepare highly porous scaffolds. The morphology, chemical structure, water retainability, and thermal properties were characterized using SEM, FTIR, water content experiment, simultaneous thermal analysis (STA), respectively. Atomic force microscopy (AFM) nanoindentation and unconfined compression test were used to assess different feature of the mechanical properties of the hydrogels. The obtained results were so promising that the prepared nanocomposites can be considered as a potential candidate for cartilage tissue engineering. 相似文献
168.
Maryam Taherzadeh Marek Nečas 《Phosphorus, sulfur, and silicon and the related elements》2019,194(1-2):39-46
The synthesis, spectral characteristics (IR and NMR), elemental analysis and X-ray crystal structure of phosphorothioic triamide SP(NC5H10)3 (1) and its dinuclear mercury(II) complex [Hg2(μ-Cl)2(Cl)2{SP(NC5H10)3}2] (2) were investigated. A survey using the Cambridge Structural Database (CSD, version 5.38, May 2017) shows structures of coordination compounds of Au, Ag, Cd, Cu, Li, Mo, Ni, Pd, Te, Ti, Zn, and Zr with sulfur-donor SP(N)3-based ligands; the complex 2 is the first example of a mercury complex with the SP(N)3-based ligand studied by X-ray crystallography. Valence bond calculation was performed for the Hg–S bond in 2 and compared with the Hg–O bond in the only structure with a Cl2Hg–OP(N)3 structural motive in the CSD. The calculation confirms a more covalent nature of the Hg–S bond with respect to the Hg–O bond made by the EP(N)3-based ligands (E?=?S, O). The supramolecular structures based on C–H···S?=?P contacts in 1 and C–H···S═P and C–H···Cl–Hg assemblies in 2 are discussed. 相似文献
169.
In this study, biological properties of the essential oil isolated from seeds of Foeniculum vulgare (F. vulgare) were evaluated. GC-MS analysis revealed Trans-Anethole (80.63%), L-Fenchone (11.57%), Estragole (3.67%) and Limonene (2.68%) were the major compounds of the essential oil. Antibacterial activity of the essential oil against nine Gram-positive and Gram-negative strains was studied using disc diffusion and micro-well dilution assays. Essential oil exhibited the antibacterial activity against three Gram-negative strains of Pseudomonas aeruginosa, Escherichia coli, and Shigella dysenteriae. The preliminary study on toxicity of seed oil was performed using Brine Shrimp lethality test (BSLT). Results indicated the high toxicity effect of essential oil (LC50 = 10 μg/mL). In vitro anticancer activity of seed oil was investigated against human breast cancer (MDA-Mb) and cervical epithelioid carcinoma (Hela) cell lines by MTT assay. Results showed the seed oil behave as a very potent anticancer agent with IC50 of lower than 10 μg/mL in both cases. 相似文献
170.
Faizan Ur Rahman Maryam Bibi Ezzat Khan Abdul Bari Shah Mian Muhammad Muhammad Nawaz Tahir Adnan Shahzad Farhat Ullah Muhammad Zahoor Salman Alamery Gaber El-Saber Batiha 《Molecules (Basel, Switzerland)》2021,26(15)
In this study six unsymmetrical thiourea derivatives, 1-isobutyl-3-cyclohexylthiourea (1), 1-tert-butyl-3-cyclohexylthiourea (2), 1-(3-chlorophenyl)-3-cyclohexylthiourea (3), 1-(1,1-dibutyl)-3-phenylthiourea (4), 1-(2-chlorophenyl)-3-phenylthiourea (5) and 1-(4-chlorophenyl)-3-phenylthiourea (6) were obtained in the laboratory under aerobic conditions. Compounds 3 and 4 are crystalline and their structure was determined for their single crystal. Compounds 3 is monoclinic system with space group P21/n while compound 4 is trigonal, space group R3:H. Compounds (1–6) were tested for their anti-cholinesterase activity against acetylcholinesterase and butyrylcholinesterase (hereafter abbreviated as, AChE and BChE, respectively). Potentials (all compounds) as sensing probes for determination of deadly toxic metal (mercury) using spectrofluorimetric technique were also investigated. Compound 3 exhibited better enzyme inhibition IC50 values of 50, and 60 µg/mL against AChE and BChE with docking score of −10.01, and −8.04 kJ/mol, respectively. The compound also showed moderate sensitivity during fluorescence studies. 相似文献