A computational study of the mechanism for water oxidation by (bpc)(bpy)RuIIOH2

2014 ◽  
Vol 43 (36) ◽  
pp. 13776-13782 ◽  
Author(s):  
Ying Wang ◽  
Mårten S. G. Ahlquist
Keyword(s):  
Carboxylic Acid ◽  
Water Oxidation ◽  
Computational Study ◽  
Catalytic Cycle ◽  
Mechanistic Study

A mechanistic study on the catalytic cycle water oxidation with 1 [(bpc)(bpy)RuIIOH2]+ (Hbpc = 2,2′-bipyridine-6-carboxylic acid, bpy = 2,2′-bipyridine) is described in this paper.

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.

Nitrenium ions and trivalent boron ligands as analogues of N-heterocyclic carbenes in olefin metathesis: a computational study

2015 ◽  
Vol 44 (46) ◽  
pp. 20021-20026 ◽  
Author(s):  
A. Pazio ◽  
K. Woźniak ◽  
K. Grela ◽  
B. Trzaskowski
Keyword(s):  
Olefin Metathesis ◽  
Computational Study ◽  
Heterocyclic Carbenes ◽  
Mechanistic Study ◽  
Nitrenium Ions ◽  
Nitrenium Ion ◽  
Metathesis Catalysts

A DFT mechanistic study reveals that nitrenium ion-modified Hoveyda-like complexes are good candidates for latent metathesis catalysts, while boron-modified systems are candidates for very fast metathesis catalysts.

Oxidation of Mixed-Valence CoIII/FeIIComplexes Reversed at High pH:  A Kinetico-Mechanistic Study of Water Oxidation

2004 ◽  
Vol 43 (22) ◽  
pp. 7187-7195 ◽  
Author(s):  
Paul V. Bernhardt ◽  
Fernando Bozoglian ◽  
Brendan P. Macpherson ◽  
Manuel Martínez ◽  
André E. Merbach ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Mixed Valence ◽  
Mechanistic Study ◽  
High Ph

Effect of soya phosphatidylcholine and possible underlying mechanism on ischemia/reperfusion injury in isolated perfused rat heart: an experimental and computational study

2022 ◽  
pp. 1-7
Author(s):  
Anita A. Mehta ◽  
Purav Patel ◽  
Vandana R. Thakur ◽  
Jayesh V. Beladiya
Keyword(s):  
Ischemia Reperfusion Injury ◽  
Computational Study ◽  
Ischemia Reperfusion ◽  
Underlying Mechanism ◽  
Left Ventricular ◽  
Global Ischemia ◽  
Mechanistic Study ◽  
Cardiac Damage ◽  
Nitric Oxide Synthase Inhibitor ◽  
Triton X

This study was designed to assess the effect of soya phosphatidylcholine (SPC) against ischemia/reperfusion (I/R) injury and the possible underlying mechanism using experimental and computational studies. I/R injury was induced by global ischemia for 30 min followed by reperfusion for 120 min. The perfusion of the SPC was performed for 10 min before inducing global ischemia. In the mechanistic study, the involvement of specific cellular pathways was identified using various inhibitors such as ATP-dependent potassium channel (KATP) inhibitor (glibenclamide), protein kinase C (PKC) inhibitor (chelerythrine), non-selective nitric oxide synthase inhibitor (L-NAME), and endothelium remover (Triton X-100). The computational study of various ligands was performed on toll-like receptor 4 (TLR4) protein using AutoDock version 4.0. SPC (100 μM) significantly decreased the levels of cardiac damage markers and %infarction compared with the vehicle control (VC). Furthermore, cardiodynamics (indices of left ventricular contraction (dp/dtmax), indices of left ventricular relaxation (dp/dtmin), coronary flow, and antioxidant enzyme levels were significantly improved as compared with VC. This protective effect was attenuated by glibenclamide, chelerythrine, and Triton X-100, but it was not attenuated by L-NAME. The computational study showed a significant bonding affinity of SPC to the TLR4-MD2 complex. Thus, SPC reduced myocardial I/R injury in isolated perfused rat hearts, which might be governed by the KATP channel, PKC, endothelium response, and TLR4-MyD88 signaling pathway.

scholarly journals Computational study of productive and non-productive cycles in fluoroalkene metathesis

2015 ◽  
Vol 11 ◽  
pp. 2150-2157 ◽  
Author(s):  
Markéta Rybáčková ◽  
Jan Hošek ◽  
Ondřej Šimůnek ◽  
Viola Kolaříková ◽  
Jaroslav Kvíčala
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Cross Metathesis ◽  
High Preference ◽  
The Cross

A detailed DFT study of the mechanism of metathesis of fluoroethene, 1-fluoroethene, 1,1-difluoroethene, cis- and trans-1,2-difluoroethene, tetrafluoroethene and chlorotrifluoroethene catalysed with the Hoveyda–Grubbs 2nd generation catalyst was performed. It revealed that a successful metathesis of hydrofluoroethenes is hampered by a high preference for a non-productive catalytic cycle proceeding through a ruthenacyclobutane intermediate bearing fluorines in positions 2 and 4. Moreover, the calculations showed that the cross-metathesis of perfluoro- or perhaloalkenes should be a feasible process and that the metathesis is not very sensitive to stereochemical issues.

scholarly journals Stereoretention in styrene heterodimerisation promoted by one-electron oxidants

2020 ◽  
Vol 11 (34) ◽  
pp. 9309-9324
Author(s):  
Xinglong Zhang ◽  
Robert S. Paton
Keyword(s):  
Computational Study ◽  
Catalytic Cycle

A computational study details the mechanism, catalytic cycle and origins of stereoselectivity underlying hole-catalyzed intermolecular alkene heterodimerisation to give unsymmetrical, tetra-substituted cyclobutanes.

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

The Catalytic Cycle of Water Oxidation in Crystallized Photosystem II Complexes: Performance and Requirements for Formation of Intermediates

ACS Catalysis ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 1396-1407 ◽  
Author(s):  
Gennady Ananyev ◽  
Shatabdi Roy-Chowdhury ◽  
Colin Gates ◽  
Petra Fromme ◽  
G. Charles Dismukes
Keyword(s):  
Photosystem Ii ◽  
Water Oxidation ◽  
Catalytic Cycle
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