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1.
Ali Hojeij Laurent Jossic Philippe Séchet Cyrille Bonamy Albert Magnin Stéphane Hattou 《American Institute of Chemical Engineers》2022,68(2):e17442
Mixing by gas injection is an operation used in industrial processes such as wastewater treatment, metallurgy, or methanization in which pressurized gas is injected into a fluid in order to reduce concentrations and temperatures gradients. This study demonstrates how the CFD toolbox OpenFOAM can be used to simulate such flows. Experimental measurements and observations have been performed on a pilot-scale reactor where pressurized air is injected in a yield stress fluid. The volume of fluid method and an adaptive mesh with refinement at the interface have been used to track the gas inclusions. The numerical model accuracy has been assessed by comparing experimental and numerical results related to the bubble's frequency, dimensions, and rising velocities as well as the fluid recirculation, yielded, and unyielded regions in the tank. The influence of injection parameters such as the injection flow rate and the fluid rheological parameters has been quantified. 相似文献
2.
Dr. Anders Højgaard Hansen Henriette B. Christensen Dr. Sunil K. Pandey Dr. Eugenia Sergeev Alice Valentini Julia Dunlop Domonkos Dedeo Simone Fratta Dr. Brian D. Hudson Prof. Graeme Milligan Prof. Trond Ulven Prof. Elisabeth Rexen Ulven 《ChemMedChem》2021,16(21):3326-3341
Free fatty acid receptor 2 (FFA2) is a sensor for short-chain fatty acids that has been identified as an interesting potential drug target for treatment of metabolic and inflammatory diseases. Although several ligand series are known for the receptor, there is still a need for improved compounds. One of the most potent and frequently used antagonists is the amide-substituted phenylbutanoic acid known as CATPB ( 1 ). We here report the structure-activity relationship exploration of this compound, leading to the identification of homologues with increased potency. The preferred compound 37 (TUG-1958) was found, besides improved potency, to have high solubility and favorable pharmacokinetic properties. 相似文献
3.
Dr. Jie Zang Dr. Fei Ye Dr. Sara M. Ø. Solbak Dr. Lars J. Høj Prof. Mingjie Zhang Prof. Anders Bach 《ChemMedChem》2021,16(6):949-954
Inhibition of PSD-95 has emerged as a promising strategy for the treatment of ischemic stroke, as shown with peptide-based compounds that target the PDZ domains of PSD-95. In contrast, developing potent and drug-like small molecules against the PSD-95 PDZ domains has so far been unsuccessful. Here, we explore the druggability of the PSD-95 PDZ1-2 domain and use fragment screening to investigate if this protein is prone to binding small molecules. We screened 2500 fragments by fluorescence polarization (FP) and validated the hits by surface plasmon resonance (SPR), including an inhibition counter-test, and found four promising fragments. Three ligand efficient fragments were shown by 1H,15N HSQC NMR to bind in the small hydrophobic P0 pockets of PDZ1-2, and one of them underwent structure-activity relationship (SAR) studies. Overall, we demonstrate that fragment screening can successfully be applied to PDZ1-2 of PSD-95 and disclose novel fragments that can serve as starting points for optimization towards small-molecule PDZ domain inhibitors. 相似文献
4.
5.
Dr. Tom Baladi Dr. Nedra Hamouda-Tekaya Dr. Leticia Christina Pires Gonçalves Dr. Stéphane Rocchi Dr. Cyril Ronco Dr. Rachid Benhida 《ChemMedChem》2020,15(13):1113-1117
Sulfonylguanidines are interesting bioactive compounds with a broad range of applications in the treatment of different pathologies. 2-Aminobenzazole-based structures are well employed in the development of new anticancer drugs. Two series of novel N-benzazol-2-yl-N′-sulfonyl guanidine derivatives were synthesized with the sulfonylguanidine in either an extra- or intracyclic frame. They were evaluated for their antiproliferative activity against malignant melanoma tumor cells, thus allowing structure-activity relationships to be defined. Additionally, NCI-60 screening was performed for the best analogue to study its efficiency against a panel of other cancer cell lines. The stability profile of this promising compound was then validated. During the synthetic process, an unexpected new deamidination of the sulfonylguanidine towards sulfonamide function was also identified. 相似文献
6.
Prof. Dr. Hans-René Bjørsvik Prof. Dr. Bjørn Tore Gjertsen Dr. Vijayaragavan Elumalai 《ChemMedChem》2020,15(10):862-870
A previously designed and developed 12-step total synthesis that includes [1,1′-biphenyl]-2-amine and carbazole intermediates and that ultimately produces the carbazole alkaloid carbazomycin G was exploited as a screening compound library with the goal of identifying potential lead compound(s) with cytotoxic effect. These compounds were investigated by using in-vitro tests involving the two human cell lines HL-60 and MOLM-13, which both model acute myeloid leukaemia (AML). The in-vitro biological test results were used together with the molecular structures of the various intermediates in a concise SAR analysis. Several of the intermediates revealed cytotoxicity (IC50<10−4 M), although the final natural product carbazomycin G did not reveal cytotoxicity versus the two said human cell lines. 相似文献
7.
Change in the color of heat‐treated,vacuum‐packed broccoli stems and florets during storage: effects of process conditions and modeling by an artificial neural network 下载免费PDF全文
8.
M. Brøns 《Dynamical Systems: An International Journal》2018,33(1):136-158
A canard explosion is the dramatic change of period and amplitude of a limit cycle of a system of nonlinear ODEs in a very narrow interval of the bifurcation parameter. It occurs in slow–fast systems and is well understood in singular perturbation problems where a small parameter epsilon defines the time-scale separation. We present an iterative algorithm for the determination of the canard explosion point which can be applied for a general slow–fast system without an explicit small parameter. We also present assumptions under which the algorithm gives accurate estimates of the canard explosion point. Finally, we apply the algorithm to the van der Pol equations, a Templator model for a self-replicating system and a model for intracellular calcium oscillations with no explicit small parameters and obtain very good agreement with results from numerical simulations. 相似文献
9.
Kasper T. Møller Mathias Jørgensen Jacob G. Andreasen Jørgen Skibsted Zbigniew Łodziana Yaroslav Filinchuk Torben R. Jensen 《International Journal of Hydrogen Energy》2018,43(1):311-321
A new potassium tetraamidoboranealuminate, K[Al(NH2BH3)4], has been synthesized by a mechanochemical reaction between KAlH4 and NH3BH3. The compound, K[Al(NH2BH3)4], crystallizes in a triclinic unit cell with space group symmetry P?1. The crystal structure consists of [K(NH2BH3)6]5? octahedra which facilitate the bridging between K+ in 1D chains, while also bridging K+ to Al3+ to connect the 1D chains in a 3D network. Thermal analysis reveals that K[Al(NH2BH3)4] decomposes in two exothermic steps at T ~ 94 and 138 °C and releases primarily hydrogen. The total gas release amounts to ~6.0 wt% H2. The decomposition products are investigated ex situ by powder X-ray diffraction, infrared spectroscopy, and 11B and 27Al NMR and identified as KBH4 and amorphous phases, possibly BN3, N2BH, and/or NBH2 whereas aluminum is found in four-, five-, and six-fold coordination. Unfortunately, the decomposed sample shows no hydrogen absorption at T = 260 °C and p(H2) = 110 bar. 相似文献
10.
Viscosity reduction of isotonic solutions of the photosensitizer TPCS2a by cyclodextrin complexation
Marianne Lilletvedt Tovsen Ingunn Tho Hanne Hjorth Tønnesen 《Drug development and industrial pharmacy》2018,44(2):261-265
Meso-tetraphenyl chlorin disulphonate (TPCS2a) is a photosensitizer (PS) particularly developed and patented for use in the technology of photochemical internalization (PCI) against cancer. TPCS2a is known to aggregate in aqueous media even at low concentrations (≥0.1?µM) and to form a high-viscosity network at clinically relevant concentrations (mM). The aim of this work was to evaluate the effect of two hydroxypropylated cyclodextrin derivatives of beta and gamma type, respectively i.e. HPβCD and HPγCD, on the aggregation and solubilization of TPCS2a in isotonic solutions. Samples containing micromolar concentrations of TPCS2a were studied spectrophotometrically, while samples containing a clinical relevant concentration (10?mM?=?9?mg/ml) of TPCS2a were evaluated by dynamic viscosity measurements. HPβCD was determined to be a more suitable solubilizer of TPCS2a than HPγCD in aqueous media both in the absence and presence of salt. The complexation stoichiometry between TPCS2a/HPβCD at micromolar to millimolar concentrations of TPCS2a was determined to be 1:3 and 1:2 in the absence and presence of isotonic NaCl, respectively. The network of TPCS2a (10?mM) was broken down in the presence of 3% w/v (=?20?mM) HPβCD, i.e. a 1:2 molar ratio between TPCS2a and the cyclodextrin. Formation of the inclusion complex resulted in low viscosity samples both in water and in the presence of isotonic NaCl or phosphate buffered saline (PBS) at 25?°C and 37?°C. 相似文献