No 2-3 Février-Mars

Tome 60, No 2-3 Février-Mars 2015

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1. Alexandru T. BALABAN

To be or not to be … aromatic?

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Key words: inorganic rings, homo and heterocycles, chelate rings, cyclic supermolecules

2. Zeno SIMON

Octogenarian retrospective

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Key words: diorganotin(IV), solution NMR spectroscopy, molecular structure, intermolecular interaction

3. Maria MRACEC and Mircea MRACEC

QSAR study of 4-hydroxybiphenyl derivatives active on ERβ subtype

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Key words: 4-hydroxybiphenyl derivatives, QSAR, ERβ subtype antagonist, AM1.

4. Ana BOROTA, Alina BORA, Liliana HALIP, Ramona CURPAN, Maria MRACEC and Mircea MRACEC

3D homology model of the human prostanoid receptor hEP3 and docking studies

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Key words: prostanoid EP3 receptor, prostaglandin PGE2, homology model, molecular docking.

5. Sorin AVRAM, Stefana AVRAM, Luminita CRISAN, Liliana PACUREANU, Ludovic KURUNCZI and Alina BORA

Self-organizing map classification model for the prediction of MEK1 inhibitors

Key words: self-organizing map, MEK1, scaffold hopping, virtual screening, angiogenesis.

6. Alina BORA, Sorin AVRAM, Luminita CRISAN, Liliana HALIP, Ramona CURPĂN, Liliana PACUREANU and Ionel CIUCANU

Theoretical investigations of quercetin and its analogues as anticancer agents

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Key words: flavonoid, quercetin, electronic parameter, density functional theory, ADME.

7. Luminita CRISAN, Sorin AVRAM, Alina BORA, Ludovic KURUNCZI and Liliana PACUREANU

3D-QSAR study of maleimide analogues as glycogen synthase kinase-3 (GSK-3) inhibitors using CoMSIA approach

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Key words: 3D QSAR, COMSIA, maleimide.

8. Luminita CRISAN, Smaranda ILIESCU and Simona FUNAR-TIMOFEI

The investigation of structure-flammability relantionships of polyphosphonates by PLS analysis

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Key words: polyphosphonates, LOI, PLS, internal validation, external validation.

9. Mihaela PETRIC, Manuela CRISAN, Luminita CRISAN and Gheorghe ILIA

Synthesis and theoretical study on some new phosphoramidates

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Key words: phosphoramidates, liquid-liquid system, liquid-solid system, HOMO-LUMO, Fukui indices.

10. Ramona CURPĂN, Sorin AVRAM, Liliana HALIP and Cristian BOLOGA

Biological promiscuity of HTS hits evaluated via chemical reactivity descriptors

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Key words: promiscuity, frequent hitters, HTS, reactivity descriptors, DFT.

11. Liliana HALIP, Ramona CURPĂN, Ana BOROTA and Alina BORA

Insight the binding site of human melatonin MTR1A receptor

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Key words: melatonin receptor, MTR1A, comparative modeling, molecular docking.

12. Cristian G. BOLOGA, Oleg URSU, Liliana HALIP, Ramona CURPĂN and Tudor I. OPREA

Chemical and biological descriptor integration improves computational modeling of in vivo rat toxicity

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Key words: QSAR, PLS, toxicity, computational toxicology, rat LD50, HTS, biological descriptors.

13. Paul CHESLER, Cristian HORNOIU, Veronica BRATAN, Cornel MUNTEANU, Mariuca GARTNER and Niculae I. IONESCU

Carbon monoxide sensing properties of TiO2

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Key words: CO sensor, TiO2, SEM, XRD, mechanism.

14. Florentina Daniela MUNTEANU, Andreia SANISLAV and Michaela Dina STANESCU

Coupled electrochemical and enzymatic degradation of two anthraquinone dyes

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Key words: electrochemical oxidation, aminoanthraquinone dyes, Laccase, Michaelis-Menten kinetics.

15. Claudia COBZARU, Adriana MARINOIU and Corina CERNATESCU

Sorption of vitamin C on acid modified clinoptilolite

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Key words: native tuff, modified clinoptilolite, vitamin C, sorption process.

16. Adriana MARINOIU, Claudia COBZARU, Mircea RACEANU, Mihai VARLAM, Elena CARCADEA, Corina CERNATESCU and Ioan STEFANESCU

Carbon dioxide conversion to methane over supported nickel base catalysts

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Key words: nickel base catalysts, carbon dioxide hydrogenation, CO2 conversion.

17. Boldizsár NAGY, Carmen MÂNZATU, Anamaria TÖRÖK, Cerasella INDOLEAN, Andrada MĂICĂNEANU, Szende TONK and Cornelia MAJDIK

Isotherm and thermodynamic studies of Cd(II) removal process using chemically modified lignocellulosic adsorbent

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Key words: sawdust, cadmium, chemical treatment, isotherms, thermodynamics.

18. Petre T. FRANGOPOL, David Allan CADENHEAD, Gheorghe TOMOAIA, Aurora MOCANU and Maria TOMOAIA-COTISEL

The effect of procaine on lipid domains investigated by contact mode atomic force microscopy

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Key words: lipid domains, DPPC, procaine, LB-monolayers, cm-AFM.

19. Claude NICOLAU

Modulation of oxygen release by red blood cells: physiological and therapeutic perspectives

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Key words: oxygen transport, hemoglobin, oxygen-affinity, allosteric effectors, cardiac output.