137 research outputs found
Author Correction: COVID-19 vaccine guidance for patients with cancer participating in oncology clinical trials
No full textIn the original version of this Perspective, the name of the author Giuseppe Curigliano was incorrectly written as Guiseppe Curigiliano. The affiliations have been corrected in the HTML and PDF versions of the manuscrip
Driving NHC organocatalysis on water through hydrophobic hydration for the synthesis of diverse heterocycles and carbocycles
No full textAuthor Correction: EGFR and HER2 exon 20 insertions in solid tumours: from biology to treatment (Nature Reviews Clinical Oncology, (2022), 19, 1, (51-69), 10.1038/s41571-021-00558-1)
No full textSynthesis and in vitro antibacterial, antifungal, anti-proliferative activities of novel adamantane-containing thiazole compounds
No full textA series of (Z)-N-(adamantan-1-yl)-3,4-diarylthiazol-2(3H)-imines (5a-r) was synthesized via condensation of 1-(adamantan-1-yl)-3-arylthioureas (3a-c) with various aryl bromomethyl ketones (4a-f). The structures of the synthesized compounds were characterized by (1)H NMR, (13)C NMR and by X-ray crystallography. The in vitro inhibitory activities of the synthesized compounds were assessed against a panel of Gram-positive and Gram-negative bacteria, and pathogenic fungi. Compounds 5c, 5g, 5l, 5m, and 5q displayed potent broad-spectrum antibacterial activity, while compounds 5a and 5o showed activity against the tested Gram-positive bacteria. Compounds 5b, 5l and 5q displayed potent antifungal activity against Candida albicans. In addition, the synthesized compounds were evaluated for anti-proliferative activity towards five human tumor cell lines. The optimal anti-proliferative activity was attained by compounds 5e and 5k which showed potent inhibitory activity against all the tested cell lines. Molecular docking analysis reveals that compounds 5e and 5k can occupy the positions of NAD cofactor and the histone deacetylase inhibitor EX527 at the active site of SIRT1 enzyme
Crystal structure of bis(4-acetylanilinium) tetrachloridomercurate(II)
No full textThe structure of the title salt, (C8H10NO)2[HgCl4], is isotypic with that of the cuprate(II) and cobaltate(II) analogues. The asymmetric unit contains one 4-acetylanilinium cation and one half of a tetrachloridomercurate(II) anion (point group symmetry m). The Hg—Cl distances are in the range 2.4308 (7)–2.5244 (11) Å and the Cl—Hg—Cl angles in the range of 104.66 (2)–122.94 (4)°, indicating a considerable distortion of the tetrahedral anion. In the crystal, cations are linked by an intermolecular N—H...O hydrogen-bonding interaction, leading to a C(8) chain motif with the chains extending parallel to the b axis. There is also a π–π stacking interaction with a centroid-to-centroid distance of 3.735 (2) Å between neighbouring benzene rings along this direction. The anions lie between the chains and interact with the cations through intermolecular N—H...Cl hydrogen bonds, leading to the formation of a three-dimensional network structure
Editorial: Experimental and theoretical investigation of non-covalent interactions in potential bioactive compounds
Get PDFCrystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid
No full textNonlinear optical (NLO) activity of the compound (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-l-oxo-3phenylpropan-2-yl)amino] prop-2-enoic add is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6-311G++ (d,p) basis set. The title compound crystallizes in non-centrosymmetric space group P21. Moreover, the crystal structure is primarily stabilized through intramolecular N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds and intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes. (C) 2015 Elsevier B.V. All rights reserved.Peer reviewe
Novel Simulator for Wireline Mini-Fracture Testing
No full textWireline Mini-Fracture testing jobs consist of a short duration, small volume fracturing operation inside an open-hole borehole, where a certain amount of fluid is injected into the formation at constant rate using a Wireline Modular conveyed tool as a source of hydraulic power to pressurize the wellbore. The tool is configured with an inflatable straddle packer and an internal pump, which inflate/deflates the packers and supplies pressure to the formation until a hydraulic fracture is induced. This procedure is used to determine in–situ formation breakdown and closure pressure also known as minimum horizontal closure pressure. This provides vital information regarding hydraulic fracture design, water and gas injection management, fault re-activation, wellbore stability, sand production, rock mechanical properties, casing string design, cap and base rock integrity and gas storage design. Geomechanical and operational parameters such as, elastic properties, poro-elasticity, rock strength, formation pore pressure, far field horizontal stress, permeability/porosity distributions, borehole fluid properties among others, influences the performance of the Mini-Frac Jobs. In many cases poor understanding of the reservoir response to the fracture process, caused that the hydraulic fracture did not propagate deep into the formation. In other cases the pressure applied to the formation might be insufficient to break down the formation, leading to unsatisfactory application of the Mini-Fracture technique in the process. The objective of this thesis is to develop a Mini-Facture application simulator that uses the geomechanical and operational parameters that control the performance of a Mini-Fracture job and estimate the possibility of the occurrence of a tensile failure in the formation. The simulator is then validated by comparing its output with the results of stress test done in the field. With this simulator petrotechnical professionals and field engineers will have a platform that simulates the pressure responses and fracture initialization during Mini-Frac treatments, incorporating all the variables affecting a Wireline Mini-Fracture job, helping the design engineer to make key decisions about the ultimate or required fracture plan. Furthermore the simulator will reduce the uncertainties that limit the reliability of the Wireline Mini-Fracture treatment by allowing the selection of appropriate tool configuration based on the job objectives and the geological environmental conditions. Finally this project demonstrates that combining the appropriate constitutive relations that reflect the coupling among the tool operational performance with wellbore flow, reservoir and geomechanics modelling a Mini-Fracture simulator can be developed.Petroleum EngineeringGeoscience & EngineeringCivil Engineering and Geoscience
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