Search Results - "Attia, Amr A. A."

Novel non-spherical deltahedra in tetramolybdaborane structures: Generation of low-energy structures by capping Mo4B4 cubes by A. A. Attia, Amr, Lupan, Alexandru, Bruce King, R.

“…The lowest energy Cp4Mo4BnHn (n = 10, 11, and 12) structures by substantial margins have topologies derived from a central Mo4B4 cube with no Mo–Mo edges by…”
Get full text

The high affinity of small-molecule antioxidants for hemoglobin by Puscas, Cristina, Radu, Luana, Carrascoza, Francisco, Mot, Augustin C., Amariei, Diana, Lungu, Oana, Scurtu, Florina, Podea, Paula, Septelean, Raluca, Matei, Alina, Mic, Mihaela, Attia, Amr. A., Silaghi-Dumitrescu, Radu

“…Hemoglobin has previously been shown to display ascorbate peroxidase and urate peroxidase activity, with measurable Michaelis-Menten parameters that reveal a…”
Get full text

Polyhedral Dicobaltadithiaboranes and Dicobaltdiselenaboranes as Examples of Bimetallic Nido Structures without Bridging Hydrogens by Attia, Amr A A, Lupan, Alexandru, King, Robert Bruce

“…The geometries and energetics of the -vertex polyhedral dicobaltadithiaboranes and dicobaltadiselenaboranes Cp Co E B H (E = S, Se; = 8 to 12) have been…”
Get full text

Affinity and Effect of Anticancer Drugs on the Redox Reactivity of Hemoglobin by Puscas, Cristina, Mircea, Alina, Raiu, Madalina, Mic, Mihaela, Attia, Amr A. A, Silaghi-Dumitrescu, Radu

“…Hemoglobin’s redox reactivity is affected by anticancer drugs of the antitubulin class. Direct binding of these drugs to hemoglobin, with biomedically relevant…”
Get full text

Deviations from the Most Spherical Deltahedra in Rhenatricarbaboranes Having 2n + 2 Wadean Skeletal Electrons by Attia, Amr A. A, Lupan, Alexandru, King, R. Bruce

“…Density functional theory studies on the rhenatricarbaboranes C3B n–4H n–1Re­(CO)3 (n = 7–12) show that the lowest energy polyhedra for n–vertex metallaboranes…”
Get full text

Magnesium(II) d‑Gluconate Complexes Relevant to Radioactive Waste Disposals: Metal-Ion-Induced Ligand Deprotonation or Ligand-Promoted Metal-Ion Hydrolysis? by Kutus, Bence, Dudás, Csilla, Orbán, Eszter, Lupan, Alexandru, Attia, Amr A. A, Pálinkó, István, Sipos, Pál, Peintler, Gábor

“…The complexation equilibria between Mg2+ and d-gluconate (Gluc–) ions are of particular importance in modeling the chemical speciation in low- and…”
Get full text

Computational Investigation of the Initial Two-Electron, Two-Proton Steps in the Reaction Mechanism of Hydroxylamine Oxidoreductase by Attia, Amr A. A, Silaghi-Dumitrescu, Radu

“…Reported here is a computational study based on density functional theory that presents the first attempt to investigate the 2-electron 2-proton reaction of…”
Get full text

Nonspherical Deltahedra in Low-Energy Dicarbalane Structures Testing the Wade–Mingos Rules: The Regular Icosahedron Is Not Favored for the 12-Vertex Dicarbalane by Attia, Amr A. A, Lupan, Alexandru, King, R. Bruce

“…Theoretical studies on the dicarbalanes C2Al n–2Me n (n = 7–14; Me = methyl) predict both carbon atoms to be located at degree 4 vertices of a central C2Al n–2…”
Get full text

New Class of Hybrid Materials for Detection, Capture, and “On-Demand” Release of Carbon Monoxide by Pitto-Barry, Anaïs, Lupan, Alexandru, Ellingford, Christopher, Attia, Amr A. A, Barry, Nicolas P. E

“…Carbon monoxide (CO) is both a substance hazardous to health and a side product of a number of industrial processes, such as methanol steam reforming and…”
Get full text

The Reaction of Oxy Hemoglobin with Nitrite: Mechanism, Antioxidant-Modulated Effect, and Implications for Blood Substitute Evaluation by Hathazi, Denisa, Scurtu, Florina, Bischin, Cristina, Mot, Augustin, Attia, Amr A A, Kongsted, Jacob, Silaghi-Dumitrescu, Radu

“…The autocatalytic reaction between nitrite and the oxy form of globins involves free radicals. For myoglobin (Mb), an initial binding of nitrite to the…”
Get full text

Formation of mono- and binuclear neodymium(iii)-gluconate complexes in aqueous solutions in the pH range of 2-8 by Kutus, Bence, Varga, Norbert, Peintler, Gábor, Lupan, Alexandru, Attia, Amr A A, Pálinkó, István, Sipos, Pál

“…The complex formation between Nd(iii) and d-gluconate (Gluc ) is of relevance in modelling the chemical equilibria of radioactive waste repositories. In the…”
Get more information

Neutral Rhenadicarbaboranes with Re(CO) 2 (NO) Vertices: A Theoretical Study of Building Blocks for Rhenacarborane-Based Drug Delivery Agents by Attia, Amr A A, Lupan, Alexandru, Silaghi-Dumitrescu, Radu, King, R Bruce

“…The rhenadicarbaborane carbonyl nitrosyls (C B H )Re(CO) (NO), ( = 8 to 12), of interest in drug delivery agents based on the experimentally known C B H Re(CO)…”
Get full text

A mononuclear non-heme-iron dioxygen-carrying protein? by Attia, Amr A A, Silaghi-Dumitrescu, Radu

“…The ability of mononuclear non-heme iron complexes to function as molecular oxygen transporters is investigated by density functional theory. The factors…”
Get full text

Super-Reduced Mechanism of Nitric Oxide Reduction in Flavo-Diiron NO Reductases by Attia, Amr A. A., Silaghi-Dumitrescu, Radu

“…Flavo‐diiron nitric oxide reductases (FNORs) are non‐haem diiron proteins that protect anaerobic organisms against toxic nitric oxide by reducing it to nitrous…”
Get full text

Polyhedral Ferraboranes with Iron Carbonyl Vertices: Carbonyl Migration Processes in the Iron Tetracarbonyl Derivatives by Attia, Amr A. A., Lupan, Alexandru, King, R. Bruce

“…The structures and energetics of the neutral B n–1H n–1Fe­(CO) x (x = 4, 3) and the dianions [B n–1H n–1Fe­(CO)3]2– (n = 6–14) have been investigated by…”
Get full text

Polyhedral Trimetallaboranes of the Group 9 Metals: Isocloso versus Capped and Uncapped Closo Deltahedra by Attia, Amr A. A, Lupan, Alexandru, King, R. Bruce

“…The structures and energetics of the trimetallaboranes Cp3M3B n–3H n–3 (Cp = η5-C5H5; M = Co, Rh, Ir; n = 5–12) have been investigated by density functional…”
Get full text

Hexacarbalane Structures with 2n + 8 Skeletal Electrons: Decorating an Aluminum Cube with Carbon Atoms by Attia, Amr A. A, Lupan, Alexandru, King, R. Bruce

“…Density functional theory and coupled cluster calculations show the hexacarbalane dianions [C6Al n–6Me n ]2– (n = 12–14) having 2n + 8 skeletal electrons,…”
Get full text

Binuclear ethylenedithiolate iron carbonyls: A density functional theory study by Radu, Luana-Flavia, Attia, Amr A.A., Silaghi-Dumitrescu, Radu, Lupan, Alexandru, Bruce King, R.

“…The structures and energetics of the binuclear ethylenedithiolate iron carbonyls H2C2S2Fe2(CO)n (n = 8, 7, 6, 5, 4) have been studied using density functional…”
Get full text

Segregation of tetracarbon units in low‐energy tetracarbindane structures: Major differences from their aluminum and gallium analogs by Attia, Amr A. A., Lupan, Alexandru, King, R. Bruce

“…The structures and energetics of the tetracarbindanes C4Inn−4Men (n = 6‐14) have been determined by density functional theory. In contrast to their aluminum…”
Get full text

Synthesis, Characterisation, and in vitro Cytotoxic Activity of Dithiocarbamato Glycoconjugate Half‐Sandwich Ruthenium and Osmium Complexes by Soldevila‐Barreda, Joan J., Pettenuzzo, Andrea, Azmanova, Maria, Rafols, Laia, Attia, Amr A. A., Lupan, Alexandru, Ronconi, Luca, Barry, Nicolas P. E., Pitto‐Barry, Anaïs

“…The synthesis by transmetallation and in‐depth characterisation by IR spectroscopy of five half‐sandwich ruthenium and osmium dithiocarbamato isonipecotamide…”
Get full text