Synthesis,anticancer, molecular docking and QSAR studies of benzoylhydrazone

To find out effective anticancer compounds we synthesized (1–30) derivatives of 4-isopropylbenzoylhydrazone and evaluated for anticancer potential. The compounds 3, 9, 12, 23, 26 and 28 showed better activities ranging (0.39–1.1 µg/ml) than the standard (1.53 ± 0.01 µg/ml). In line with this, compounds 2, 6, 24, 25 and 29 exhibited better activities compared to the second standard (5FU 4.60 ± 0.01 µg/ml). The best molecular docked complex between the BRCA1 structure and the 1–30 derivatives were analyzed based on the Glide docked score and binding orientation for both the SP and XP mode. The 2D-QSAR analysis reflected a significant correlation between the experimental and the predicted biological activities. The above-mentioned compounds were also assessed by various spectroscopic techniques.     

Sol–gel synthesis of tetragonal ZrO2 nanoparticles stabilized by crystallite size and oxygen vacancies

In this letter, we present a facile route to produce metastable tetragonal zirconia (ZrO₂) nanoparticles via pH-controlled precipitation of dilute zirconyl nitrate dihydrate [ZrO(NO₃)₂·2H₂O] solution in liquid NH₃ under ambient conditions and calcination at 500 °C for 2 h. The phase pure tetragonal ZrO₂ nanoparticles are obtained at pH 9. The effect of pH on metastable phase stabilization in precipitated ZrO₂ nanoparticles is demonstrated with the help of XRD, SEM/EDX, and X-ray photoelectron spectroscopy techniques. The stability of tetragonal ZrO₂ phase is attributed to the smaller crystallite size and greater oxygen deficiency in phase-pure tetragonal ZrO₂.     

The number of circuits of length 4 in PSL(2,ℤ)-space

ABSTRACT

Professor Graham Higman has defined coset diagrams for the action of PGL(2,?) on the projective line over a finite field F_q, denoted by PL(F_q), where q is a prime power. These diagrams are composed of circuits. In this paper, we answer the question, for a fixed number of triangles T, how many distinct circuits of length 4, are evolved?     

Development of Polyaniline Based Anion Exchange Membrane for the Separation of Lactic Acid via Electrodialysis

Russian Journal of Electrochemistry - Nowadays, industrial waste from feedstock contains a lot of organic acids, which are being discharged into the water streams causing environment load with...     

Truncated Family of Distributions with Applications to Time and Cost to Start a Business

Methodology and Computing in Applied Probability - The time and cost to start a business are highly related to the degree of transparency of business information, which strongly impacts the loss...     

X-ray and NMR crystallography in an enzyme active site: the indoline quinonoid intermediate in tryptophan synthase

Chemical-level details such as protonation and hybridization state are critical for understanding enzyme mechanism and function. Even at high resolution, these details are difficult to determine by X-ray crystallography alone. The chemical shift in NMR spectroscopy, however, is an extremely sensitive probe of the chemical environment, making solid-state NMR spectroscopy and X-ray crystallography a powerful combination for defining chemically detailed three-dimensional structures. Here we adopted this combined approach to determine the chemically rich crystal structure of the indoline quinonoid intermediate in the pyridoxal-5'-phosphate-dependent enzyme tryptophan synthase under conditions of active catalysis. Models of the active site were developed using a synergistic approach in which the structure of this reactive substrate analogue was optimized using ab initio computational chemistry in the presence of side-chain residues fixed at their crystallographically determined coordinates. Various models of charge and protonation state for the substrate and nearby catalytic residues could be uniquely distinguished by their calculated effects on the chemical shifts measured at specifically (13)C- and (15)N-labeled positions on the substrate. Our model suggests the importance of an equilibrium between tautomeric forms of the substrate, with the protonation state of the major isomer directing the next catalytic step.     

Formulation of Technetium-99<Emphasis Type="Italic">m</Emphasis> Labeled Antimony Trisulfide Colloid,Intended for Sentinel Lymph Node Imaging,Using New Techniques

^99mTc-Antimony trisulfide colloid is a radiopharmaceutical that can be useful in evaluation of patients with breast cancer. The current preparation method requires prolonged boiling on a water bath, and the recommended quality control procedure is cumbersome and time-consuming. With a microwave oven, the heating time necessary to provide the maximal labeling efficiency is reduced to 15 s. A new mini-paper chromatography (MPC) system has been developed to analyze the radiochemical purity (RCP) of the labeled preparation involving two different developing solvents. The recommended thin-layer chromatography (TLC) system involving the use of an Al₂O₃-coated plate requires an average time for drying and development of 38.4 × 0.21 min (n = 30) to complete, whereas the new MPC system has an average developing time of 4.1 ± 0.32 min (n = 20). For RCP values, the MPC and TLC data are well consistent (r = 0.94). The combined use of the microwave oven heating and the quick quality control system will facilitate the rapid emergency use of ^99mTc-antimony trisulfide colloid.     

Remarks on structure and thermal characterization of Tris-Thallium(III) glycollate

Thermal decarboxylation of Tl (GLA), where GLA stands for glycollic acid anion was reported by Khadikar using TG, DTG and DTA techniques. The various kinetic and thermodynamic parameters were evaluated by him from nonisothermal thermogravimetric curve employing different computational methods. Upon re-estimating his data the reaction order and activation energy were found to be 0.67 and 269 kJ/mol respectively, instead of reported reaction ordern=1 and activation energyE=282 kJ/mol in the paper under comment.Zusammenfassung Unter Anwendung von TG, DTG und DTA beschrieb Khadikar die thermische Decarboxylierung von Tl(GLA) mit GLA=Glykolsäureanion. Mittels verschiedener Rechenmethoden ermittelte er aus der nichtisothermen thermogravimetrischen Kurve verschiedene kinetische und thermodynamische Parameter. In einer Revision seiner Ergebnisse fanden wir anstelle der beschriebenen Reaktionsordnung von 1 und der Aktivierungsenergie vonE=282 kJ/mol Werte von 0.67 bzw. 269 kj/mol.     

Quantitative estimation of calcite in limestones by differential thermal analysis

A quantitative method is presented for the estimation of calcite in limestones by differential thermal analysis, using calcium hydroxide as an internal standard. The effects of variations due to particle size and impurities such as quartz, iron oxide, organic material, dolomite, magnesite, gypsum and phosphates are discussed.

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Zusammenfassung Es wurde eine quantitative Methode zur Ermittlung von Kalzit im Kalkstein durch Differentialthermoanalyse unter Anwendung von Kalziumhydroxyd als inneren Standard vorgestellt. Der Einfluß von durch unterschiedliche Teilchengröße und Verunreinigungen, wie Quarz, Eisenoxyd, organische Stoffe, Dolomit, Magnesit, Gips und Phosphat hervorgerufenen Veränderungen wurde erörtert.

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Résumé On propose une méthode de dosage par ATD de la calcite dans les roches calcaires en utilisant l'hydroxyde de calcium comme étalon interne. On discute l'influence de la taille des particles et de la nature des impuretés: quartz, oxyde de fer, corps organiques, gypse, dolomite, magnésite et phosphates.

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