A computational study of the carboxylic acid of phloroglucinol in vacuo and in water solution

2010 ◽  
Vol 110 (3) ◽  
pp. 595-623 ◽  
Author(s):  
Liliana Mammino ◽  
Mwadham M. Kabanda
Keyword(s):  
Carboxylic Acid ◽  
Computational Study ◽  
Water Solution

scholarly journals Grafting TRAIL through Either Amino or Carboxylic Groups onto Maghemite Nanoparticles: Influence on Pro-Apoptotic Efficiency

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 502
Author(s):  
Hanene Belkahla ◽  
Andrei Alexandru Constantinescu ◽  
Tijani Gharbi ◽  
Florent Barbault ◽  
Alexandre Chevillot-Biraud ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Cancer Therapy ◽  
Computational Study ◽  
Carcinoma Cells ◽  
Maghemite Nanoparticles ◽  
Carboxylic Acid Groups ◽  
Lung Carcinoma Cells ◽  
Biological Studies ◽  
Apoptotic Effect ◽  
Carboxylic Groups

Tumor necrosis factor (TNF)-related apoptosis-inducing ligand (TRAIL) is a member of the TNF cytokine superfamily. TRAIL is able to induce apoptosis through engagement of its death receptors DR4 and DR5 in a wide variety of tumor cells while sparing vital normal cells. This makes it a promising agent for cancer therapy. Here, we present two different ways of covalently grafting TRAIL onto maghemite nanoparticles (NPs): (a) by using carboxylic acid groups of the protein to graft it onto maghemite NPs previously functionalized with amino groups, and (b) by using the amino functions of the protein to graft it onto NPs functionalized with carboxylic acid groups. The two resulting nanovectors, NH-TRAIL@NPs-CO and CO-TRAIL@NPs-NH, were thoroughly characterized. Biological studies performed on human breast and lung carcinoma cells (MDA-MB-231 and H1703 cell lines) established these nanovectors are potential agents for cancer therapy. The pro-apoptotic effect is somewhat greater for CO-TRAIL@NPs-NH than NH-TRAIL@NPs-CO, as evidenced by viability studies and apoptosis analysis. A computational study indicated that regardless of whether TRAIL is attached to NPs through an acid or an amino group, DR4 recognition is not affected in either case.

Effect of native aggregation state of soluble wheat gluten on deamidation behavior in a carboxylic acid/heat water solution

2016 ◽  
Vol 72 ◽  
pp. 1-9 ◽  
Author(s):  
Lan Liao ◽  
Xue-yue Han ◽  
Mou-ming Zhao ◽  
Li Ni ◽  
Zhi-bin Liu ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Water Solution ◽  
Wheat Gluten ◽  
Aggregation State

Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study

2019 ◽  
Vol 21 (24) ◽  
pp. 12881-12894 ◽  
Author(s):  
Pepijn Heirman ◽  
Wilma Van Boxem ◽  
Annemie Bogaerts
Keyword(s):  
Biomedical Applications ◽  
Computational Study ◽  
Water Solution ◽  
Nitrogen Species

Plasma-treated liquids have great potential for biomedical applications.

Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid

2014 ◽  
Vol 121 ◽  
pp. 445-456 ◽  
Author(s):  
Rajeev T. Ulahannan ◽  
C. Yohannan Panicker ◽  
Hema Tresa Varghese ◽  
C. Van Alsenoy ◽  
Robert Musiol ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
1H Nmr ◽  
Quantum Chemical ◽  
Computational Study

A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains

2001 ◽  
Vol 123 (32) ◽  
pp. 7898-7906 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Aurea Echevarría ◽  
Nadine Jagerovic ◽  
Ibon Alkorta ◽  
José Elguero ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Carboxylic Acid ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

scholarly journals Micro-Solvated DMABN: Excited State Quantum Dynamics and Dual Fluorescence Spectra

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7247
Author(s):  
Sandra Gómez ◽  
Esra N. Soysal ◽  
Graham A. Worth
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Quantum Dynamics ◽  
Computational Study ◽  
Water Solution ◽  
Fluorescence Emission ◽  
Spectroscopic Properties ◽  
Complete Analysis ◽  
Solvent Molecules ◽  
Dynamics Simulations

In this work, we report a complete analysis by theoretical and spectroscopic methods of the short-time behaviour of 4-(dimethylamino)benzonitrile (DMABN) in the gas phase as well as in cyclohexane, tetrahydrofuran, acetonitrile, and water solution, after excitation to the La state. The spectroscopic properties of DMABN were investigated experimentally using UV absorption and fluorescence emission spectroscopy. The computational study was developed at different electronic structure levels and using the Polarisable Continuum Model (PCM) and explicit solvent molecules to reproduce the solvent environment. Additionally, excited state quantum dynamics simulations in the diabatic picture using the direct dynamics variational multiconfigurational Gaussian (DD-vMCG) method were performed, the largest quantum dynamics “on-the-fly” simulations performed with this method until now. The comparison with fully converged multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) dynamics on parametrised linear vibronic coupling (LVC) potentials show very similar population decays and evolution of the nuclear wavepacket. The ring C=C stretching and three methyl tilting modes are identified as the responsible motions for the internal conversion from the La to the Lb states. No major differences are observed in the ultrafast initial decay in different solvents, but we show that this effect depends strongly on the level of electronic structure used.

scholarly journals Computational Study of Urea–Water Solution Sprays for the Analysis of the Injection Process in SCR-like Conditions

2020 ◽  
Vol 59 (41) ◽  
pp. 18659-18673
Author(s):  
Raúl Payri ◽  
Gabriela Bracho ◽  
Pedro Martí-Aldaraví ◽  
Javier Marco-Gimeno
Keyword(s):  
Computational Study ◽  
Water Solution ◽  
Injection Process

A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution

2019 ◽  
Vol 37 (9) ◽  
pp. 883-886 ◽  
Author(s):  
Xin Yue ◽  
Longfei Li ◽  
Pengjie Li ◽  
Chenguang Luo ◽  
Min Pu ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Computational Study ◽  
Water Solution
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