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Статті в журналах з теми "Molecular modelization"

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Автор: Grafiati

Опубліковано: 28 вересня 2022

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1

Seravalli, Luca, Claudio Ferrari, and Matteo Bosi. "Germanium Nanowires as Sensing Devices: Modelization of Electrical Properties." Nanomaterials 11, no. 2 (February 17, 2021): 507. http://dx.doi.org/10.3390/nano11020507.

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In this paper, we model the electrical properties of germanium nanowires with a particular focus on physical mechanisms of electrical molecular sensing. We use the Tibercad software to solve the drift-diffusion equations in 3D and we validate the model against experimental data, considering a p-doped nanowire with surface traps. We simulate three different types of interactions: (1) Passivation of surface traps; (2) Additional surface charges; (3) Charge transfer from molecules to nanowires. By analyzing simulated I–V characteristics, we observe that: (i) the largest change in current occurs with negative charges on the surfaces; (ii) charge transfer provides relevant current changes only for very high values of additional doping; (iii) for certain values of additional n-doping ambipolar currents could be obtained. The results of these simulations highlight the complexity of the molecular sensing mechanism in nanowires, that depends not only on the NW parameters but also on the properties of the molecules. We expect that these findings will be valuable to extend the knowledge of molecular sensing by germanium nanowires, a fundamental step to develop novel sensors based on these nanostructures.

2

Leherte, Laurence, Jean-Marie Andre, Eric G. Derouane, and Daniel P. Vercauteren. "What does zeolitic water look like?: Modelization by molecular dynamics simulations." International Journal of Quantum Chemistry 42, no. 5 (June 5, 1992): 1291–326. http://dx.doi.org/10.1002/qua.560420511.

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3

Desclos, L. "Complex target polarimetric modelization and measurement." Microwave and Optical Technology Letters 6, no. 5 (April 1993): 307–11. http://dx.doi.org/10.1002/mop.4650060512.

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4

Delpeyroux, D., B. Blaive, R. Gallo, H. Graindorge, and P. Lescop. "Modelization by molecular mechanics (and X-rays) of five-membered heterocyclic nitramines." Propellants, Explosives, Pyrotechnics 19, no. 2 (April 1994): 70–75. http://dx.doi.org/10.1002/prep.19940190203.

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5

Bellelli, Andrea, and Maurizio Brunori. "Control of Oxygen Affinity in Mammalian Hemoglobins: Implications for a System Biology Description of the Respiratory Properties of the Red Blood Cell." Current Protein & Peptide Science 21, no. 6 (August 21, 2020): 553–72. http://dx.doi.org/10.2174/1389203721666200203151414.

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Hemoglobin and myoglobin have been considered for a long time the paradigmatic model systems for protein function, to the point of being defined the “hydrogen atom[s] of biology”. Given this privileged position and the huge amount of quantitative information available on these proteins, the red blood cell might appear as the model system and“hydrogen atom” of system biology. Indeed, since the red cell's main function is O2 transport by hemoglobin, the gap between the protein and the cell may appear quite small. Yet, a surprisingly large amount of detailed biochemical information is required for the modelization of the respiratory properties of the erythrocyte. This problem is compounded if modelization aims at uncovering or explaining evolutionarily selected functional properties of hemoglobin. The foremost difficulty lies in the fact that hemoglobins having different intrinsic properties and relatively ancient evolutionary divergence may behave similarly in the complex milieu of blood, whereas very similar hemoglobins sharing a substantial sequence similarity may present important functional differences because of the mutation of a few key residues. Thus, the functional properties of hemoglobin and blood may reflect more closely the recent environmental challenges than the remote evolutionary history of the animal. We summarize in this review the case of hemoglobins from mammals, in an attempt to provide a reasoned summary of their complexity that, we hope, may be of help to scientists interested in the quantitative exploration of the evolutionary physiology of respiration. Indeed the basis of a meaningful modelization of the red cell requires a large amount of information collected in painstaking and often forgotten studies of the biochemical properties of hemoglobin carried out over more than a century.

6

Franchi, J., C. Crola, C. Marteau, M. Mitterrand, S. Schnebert, C. Mahé, P. André, and C. Kieda. "Modelization of skin endothelium reactivity, modulation by neuro-peptides." Experimental Dermatology 13, no. 9 (June 28, 2008): 587. http://dx.doi.org/10.1111/j.0906-6705.2004.0212cb.x.

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7

Thibault, Simon. "Laser-Diode Modelization In Optical Design Software." Optics and Photonics News 11, no. 12 (December 1, 2000): 27. http://dx.doi.org/10.1364/opn.11.12.000027.

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8

Thibault, Simon. "Laser-Diode Modelization In Optical Design Software." Optics and Photonics News 11, no. 12 (December 1, 2000): 27_1. http://dx.doi.org/10.1364/opn.11.12.0027_1.

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9

Gonnet, Ph, A. Sharaiha, C. Terret, and A. Skrivervik. "Wire modelization and optimization of the sinuous antenna." Microwave and Optical Technology Letters 13, no. 3 (October 20, 1996): 156–60. http://dx.doi.org/10.1002/(sici)1098-2760(19961020)13:3<156::aid-mop12>3.0.co;2-6.

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10

Chauchard, Fabien, Sylvie Roussel, Jean-Michel Roger, Véronique Bellon-Maurel, Christoffer Abrahamsson, Tomas Svensson, Stefan Andersson-Engels, and Sune Svanberg. "Least-squares support vector machines modelization for time-resolved spectroscopy." Applied Optics 44, no. 33 (November 20, 2005): 7091. http://dx.doi.org/10.1364/ao.44.007091.

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11

Castagné, M., P. Falgayrettes, L. Nativel, and M. Marchetti. "Phenomenological and electrical modelization of microcoaxial probes for SNMM." Microwave and Optical Technology Letters 51, no. 7 (July 2009): 1765–69. http://dx.doi.org/10.1002/mop.24448.

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12

Le Guyader, Herve, and Michel Ferre. "Organogenesis at the shoot apex: An attempt at modelization." Acta Biotheoretica 37, no. 1 (March 1988): 37–86. http://dx.doi.org/10.1007/bf00050807.

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13

Troles, J., L. Brilland, F. Smektala, P. Houizot, F. Désévédavy, Q. Coulombier, N. Traynor, et al. "Chalcogenide Microstructured Fibers for Infrared Systems, Elaboration Modelization, and Characterization." Fiber and Integrated Optics 28, no. 1 (January 16, 2009): 11–26. http://dx.doi.org/10.1080/01468030802272500.

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14

Sola, I. J., J. C. Martín, and J. M. Álvarez. "Unidirectional ring erbium doped fibre laser modelization for characterization in transient regime." Journal of Modern Optics 53, no. 4 (March 10, 2006): 525–38. http://dx.doi.org/10.1080/09500340500423021.

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15

Benamara, Z., N. Mecirdi, B. Akkal, H. Mazari, M. Chellali, A. Talbi, B. Gruzza, et al. "Electrical Characterization and Electronic Transport Modelization in the InN/InP Structures." Sensor Letters 7, no. 5 (October 1, 2009): 712–15. http://dx.doi.org/10.1166/sl.2009.1136.

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16

FLEURY, X., S. BOUQUET, C. STEHLÉ, M. KOENIG, D. BATANI, A. BENUZZI-MOUNAIX, J. P. CHIÈZE, et al. "A laser experiment for studying radiative shocks in astrophysics." Laser and Particle Beams 20, no. 2 (April 2002): 263–68. http://dx.doi.org/10.1017/s0263034602202165.

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In this article, we present a laboratory astrophysics experiment on radiative shocks and its interpretation using simple modelization. The experiment is performed with a 100-J laser (pulse duration of about 0.5 ns) which irradiates a 1-mm3 xenon gas-filled cell. Descriptions of both the experiment and the associated diagnostics are given. The apparition of a radiation precursor in the unshocked material is evidenced from interferometry diagrams. A model including self-similar solutions and numerical ones is derived and fairly good agreements are obtained between the theoretical and the experimental results.

17

FERRARIO, MASSIMO, and CONCETTA RONSIVALLE. "RESONANT MODES IN A 1.6 CELLS RF GUN." International Journal of Modern Physics A 22, no. 23 (September 20, 2007): 4204–13. http://dx.doi.org/10.1142/s0217751x07037767.

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The SPARC photoinjector RF gun consists in the BNL/SLAC/UCLA 1.6 cell structure designed to resonate at 2856 MHz in the π mode. It will be demonstrated by a numerical modelization based on SUPERFISH code combined with the LC-circuit analysis that the two oscillating modes of the system usually indicated as 0-mode and π-mode (the operating mode) are in reality a π/3-mode-like and a π-mode-like. The consequences on the definition of the coupling coefficient and on the use of mode-separation based RF measurements are described.

18

Casadessus, Olivier, Gaëlle Georges, Laure Siozade Lamoine, Carole Deumié, and Louis Hoffart. "Light scattering from edematous human corneal grafts’ microstructure: experimental study and electromagnetic modelization." Biomedical Optics Express 3, no. 8 (July 2, 2012): 1793. http://dx.doi.org/10.1364/boe.3.001793.

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19

Cossu, Giulio, Alessandro Sturniolo, and Ernesto Ciaramella. "Modelization and Characterization of a CMOS Camera as an Optical Real-Time Oscilloscope." IEEE Photonics Journal 12, no. 6 (December 2020): 1–13. http://dx.doi.org/10.1109/jphot.2020.3032951.

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20

Verot, S., and P. Battesti. "Étude par CNDO/2 des mouvements de rotation des unités moléculaires constituant le squelette des polymères du type: PEK, PEEK et PEEKK." Canadian Journal of Chemistry 73, no. 4 (April 1, 1995): 581–92. http://dx.doi.org/10.1139/v95-075.

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Diphenyl ether (DPE) and diphenyl ketone (DPK) are the molecular constituents of polymers such as PEK, poly(ether–ketone); PEEK, poly(ether–ether–ketone), and PEEKK, poly(ether–ether–ketone–ketone). A conformational analysis of DPE and DPK is examined by means of semiempirical calculations using CNDO/2 (Complete Neglect of Differential Overlap). The modelization is first run disregarding electronic interactions and steric effects, then introducing them in the calculations. We found that the absolute minimum energy conformer has torsional angles (θ1,θ2) = (30°,150°) for the DPE (with and without interactions) and (θ1,θ2) = (90°,90°) for the DPK (without interactions). Considering the polymer chains of PEK, PEEK, and PEEKK, the motion of DPE is expected to be easier than that of DPK in regions of local motions and for equivalent steric effects. Keywords: conformational analysis, diphenyl ether, diphenyl ketone, CNDO/2, rotational barriers.

21

Torres, N�stor V. "Modelization and experimental studies on the control of the glycolytic-glycogenolytic pathway in rat liver." Molecular and Cellular Biochemistry 132, no. 2 (1994): 117–26. http://dx.doi.org/10.1007/bf00926920.

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22

Huy, K. P., A. Morand, and P. Benech. "Modelization of the whispering gallery mode in microgear resonators using the Floquet-Bloch formalism." IEEE Journal of Quantum Electronics 41, no. 3 (March 2005): 357–65. http://dx.doi.org/10.1109/jqe.2004.841498.

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23

Arino, Ovide, Khalid Boushaba, and Ahmed Boussouar. "Modelization of the role of currents and turbulence on the growth and dispersion of marine phytoplankton." Comptes Rendus de l'Académie des Sciences - Series III - Sciences de la Vie 323, no. 1 (January 2000): 113–18. http://dx.doi.org/10.1016/s0764-4469(00)00101-3.

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24

Viso, Juan Francisco, Patricia Belelli, Matías Machado, Humberto González, Sergio Pantano, María Julia Amundarain, Fernando Zamarreño, Maria Marta Branda, Diego M. A. Guérin, and Marcelo D. Costabel. "Multiscale modelization in a small virus: Mechanism of proton channeling and its role in triggering capsid disassembly." PLOS Computational Biology 14, no. 4 (April 16, 2018): e1006082. http://dx.doi.org/10.1371/journal.pcbi.1006082.

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25

Estévez, A. "Slab model for Rayleigh–Taylor instability." Laser and Particle Beams 14, no. 3 (September 1996): 449–71. http://dx.doi.org/10.1017/s0263034600010144.

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A modelization of the Rayleigh–Taylor instability, in the context of inertial confinement fusion, is made by means of a planar slab model whose main features are a sharp ablation front separating the slab and the expanding corona, absorption of constant intensity laser light at a critical surface, profiles for background flow variables consistent with hydrodynamic equations, and heat conduction present in the expanding corona. A sharp ablation front assumption (density at the critical surface is much less than the slab density, ρc/ρs ≪ 1) supposes that the ablated mass is small, so the model is valid for thick targets. Two main regimes are modelized, subsonic and sonic absorption. The growth rate of the instability is obtained, and its variation with kD and kxc is studied (k = perturbation wavenumber; D = slab thickness; xc = ablation to critical surfaces distance). The model shows stabilization over the classical Rayleigh–Taylor growth rate (γ = √kg). The stabilization mechanism is based on heat conduction near the ablation front.

26

Mohamad, Habib, Sylvain Blaize, Alain Morand, and Pierre Benech. "Aperiodic differential method associated with FFF: an efficient electromagnetic computational tool for integrated optical waveguides modelization." Journal of the Optical Society of America A 37, no. 6 (May 27, 2020): 1014. http://dx.doi.org/10.1364/josaa.387823.

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27

Cohen-Adad, M. Th, I. El Allali, and F. W. Getzen. "Modelization of liquid associated binary mixtures: Application to liquid vapor equilibria of binary systems containing water, hydrazines and hydrazones." Journal of Solution Chemistry 16, no. 8 (August 1987): 659–78. http://dx.doi.org/10.1007/bf00649093.

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28

Giordani, Gustavo, Domenico Scaramozzino, Ignacio Iturrioz, Giuseppe Lacidogna, and Alberto Carpinteri. "Modal Analysis of the Lysozyme Protein Considering All-Atom and Coarse-Grained Finite Element Models." Applied Sciences 11, no. 2 (January 8, 2021): 547. http://dx.doi.org/10.3390/app11020547.

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Proteins are the fundamental entities of several organic activities. They are essential for a broad range of tasks in a way that their shapes and folding processes are crucial to achieving proper biological functions. Low-frequency modes, generally associated with collective movements at terahertz (THz) and sub-terahertz frequencies, have been appointed as critical for the conformational processes of many proteins. Dynamic simulations, such as molecular dynamics, are vastly applied by biochemical researchers in this field. However, in the last years, proposals that define the protein as a simplified elastic macrostructure have shown appealing results when dealing with this type of problem. In this context, modal analysis based on different modelization techniques, i.e., considering both an all-atom (AA) and coarse-grained (CG) representation, is proposed to analyze the hen egg-white lysozyme. This work presents new considerations and conclusions compared to previous analyses. Experimental values for the B-factor, considering all the heavy atoms or only one representative point per amino acid, are used to evaluate the validity of the numerical solutions. In general terms, this comparison allows the assessment of the regional flexibility of the protein. Besides, the low computational requirements make this approach a quick method to extract the protein’s dynamic properties under scrutiny.

29

Giordani, Gustavo, Domenico Scaramozzino, Ignacio Iturrioz, Giuseppe Lacidogna, and Alberto Carpinteri. "Modal Analysis of the Lysozyme Protein Considering All-Atom and Coarse-Grained Finite Element Models." Applied Sciences 11, no. 2 (January 8, 2021): 547. http://dx.doi.org/10.3390/app11020547.

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Proteins are the fundamental entities of several organic activities. They are essential for a broad range of tasks in a way that their shapes and folding processes are crucial to achieving proper biological functions. Low-frequency modes, generally associated with collective movements at terahertz (THz) and sub-terahertz frequencies, have been appointed as critical for the conformational processes of many proteins. Dynamic simulations, such as molecular dynamics, are vastly applied by biochemical researchers in this field. However, in the last years, proposals that define the protein as a simplified elastic macrostructure have shown appealing results when dealing with this type of problem. In this context, modal analysis based on different modelization techniques, i.e., considering both an all-atom (AA) and coarse-grained (CG) representation, is proposed to analyze the hen egg-white lysozyme. This work presents new considerations and conclusions compared to previous analyses. Experimental values for the B-factor, considering all the heavy atoms or only one representative point per amino acid, are used to evaluate the validity of the numerical solutions. In general terms, this comparison allows the assessment of the regional flexibility of the protein. Besides, the low computational requirements make this approach a quick method to extract the protein’s dynamic properties under scrutiny.

30

Bresse, J. F. "Observation and Modelization of the Electrostatic Force due to the Local Variations of the Surface Potential by Electrostatic Force Microscopy (EFM)." Solid State Phenomena 63-64 (December 1998): 283–90. http://dx.doi.org/10.4028/www.scientific.net/ssp.63-64.283.

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31

Vasseur, Cens, Wagner, Saint, Kugler, Chavanieu, Ouvry, Dupré, Ferry, and Boutin. "Importance of the Choice of a Recombinant System to Produce Large Amounts of Functional Membrane Protein hERG." International Journal of Molecular Sciences 20, no. 13 (June 28, 2019): 3181. http://dx.doi.org/10.3390/ijms20133181.

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Human ether-a-gogo related gene (hERG) product is the membrane potassium channel Kv11.1, which is involved in the electrical activity of the heart. As such, it is a key player in the toxicity of many drug candidates. Therefore, having this protein at hand during earlier stages of drug discovery is important for preventing later toxicity. Furthermore, having a fair quantity of functional channels may help in the development of the necessary techniques for gaining insight in this channel structure. Thus, we performed a comparative study of methods for over-expressing a mutated but functional, hERG in different orthologous hosts, such as yeast, bacteria, insect and human cell lines. We also engineered the protein to test various constructs of a functional channel. We obtained a significant amount of a functional mutant channel from HEK cells that we thoroughly characterized. The present work paves the way for the expression of large amounts of this protein, with which protein crystallization or cryo-electronic microscopy will be attempted. This will be a way to gain information on the structure of the hERG active site and its modelization to obtain data on the pauses of various reference compounds from the pharmacopeia, as well as to gain information about the thermodynamics of the hERG/ligand relationship.

32

Dubois, Jacques Emile, and Aliette Cosse-Barbi. "Structural effect of gem-6 substitution on carbon, nitrogen, phosphorus, sulfur, and oxygen atoms: crystallographic data analysis of numerous C3CZCC3 fragments. Modelization of static and dynamic molecular states." Journal of the American Chemical Society 110, no. 4 (February 1988): 1220–28. http://dx.doi.org/10.1021/ja00212a034.

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33

Largeaud, Laetitia, Laura Jamrog, Vincent Fregona, Camille Hamelle, Stephanie Dufrechou, Naïs Prade, Sylvie Hebrard, et al. "New Approach to Decipher GATA2 Deficiency Syndrome: Focus on the Recurrent GATA2 R396Q Mutation." Blood 138, Supplement 1 (November 5, 2021): 27. http://dx.doi.org/10.1182/blood-2021-148307.

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Abstract Germline GATA2 mutations are identified in a complex disorder termed GATA2 deficiency syndrome. Clinical heterogeneous manifestations are associated with a wide diversity of molecular alterations (missense, frameshift, nonsense, intronic or splicing mutations). Truncating mutations decrease GATA2 expression suggesting a haploinsufficiency mechanism while molecular consequences of missense mutations are ill-known. We focus our research on the most recurrent GATA2 mutation, GATA2 R396Q. Our in vitro results indicate that the ectopic expression of GATA2 R396Q has a strong impact on the clonogenicity associated with an excessive granulocyte differentiation. This data motivates the elaboration of a more physiological approach through the development of a new knock-in mouse model with endogenous expression of Gata2 R396Q mutation. This model allowed us to address the question of the impact of this missense mutation on hematopoiesis at steady state and in challenging conditions. The Gata2R396Q/+ mice showed an abnormal distribution of the immature progenitors Lin - Sca-1 + Kit + (LSK) subpopulations, mainly defines by an increase of the number of aberrant Long-Term Hematopoietic Stem cells (LT-HSC) contrasting with the decrease of LT-HSC population in Gata2+/- mouse model. Functional assays on Gata2R396Q/+ LSK cells revealed also qualitative defects. Indeed, their reconstitution capacity and their response to inflammatory or chemotherapy stimuli seemed to be largely affected. To address at the molecular level the impact of the missense mutation in these progenitors, we combined gene expression analysis with chromatin gene accessibility. These analyses revealed a strong disruption of the cells' ability to respond to stimuli, such as IFN or TNFα signaling, confirming what we observed at the cellular level in functional assays. Furthermore, specific RNA sequencing of the LT-HSC, ST-HSC and MPP3-4 subpopulations showed that the majority of these molecular perturbations are detected in every subpopulation of the LSK cells. In addition, we are able to establish a precise genetic signature in LT-HSC that may be related to their major functional defects. Combination of in vitro and in vivo approaches leads to improve our understanding of GATA2 deficiency syndrome. Modelization of the most recurrent germline Gata2 mutation revealed a different phenotype than the haploinsufficient mouse model. Furthermore, expression of Gata2 R396Q mutation qualitatively impacts the LSK compartment mimicking functional and molecular defects observed in the GATA2 deficiency patients. Disclosures Delabesse: Novartis: Consultancy; Astellas: Consultancy. Pasquet: Novartis: Consultancy.

34

Nistal, Raul, Manuel de la Sen, Jon Gabirondo, Santiago Alonso-Quesada, Aitor J. Garrido, and Izaskun Garrido. "A Modelization of the Propagation of COVID-19 in Regions of Spain and Italy with Evaluation of the Transmission Rates Related to the Intervention Measures." Biology 10, no. 2 (February 5, 2021): 121. http://dx.doi.org/10.3390/biology10020121.

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Two discrete mathematical SIR models (Susceptible-Infectious-Recovered) are proposed for modelling the propagation of the SARS-CoV-2 (COVID-19) through Spain and Italy. One of the proposed models is delay-free while the other one considers a delay in the propagation of the infection. The objective is to estimate the transmission, also known as infectivity rate, through time taking into account the infection evolution data supplied by the official health care systems in both countries. Such a parameter is estimated through time at different regional levels and it is seen to be strongly dependent on the intervention measures such as the total (except essential activities) or partial levels of lockdown. Typically, the infectivity rate evolves towards a minimum value under total lockdown and it increases again when the confinement measures are partially or totally removed.

35

Hsu, L. Y., S. Shore, L. D'Ornelas, A. Choplin та J. M. Basset. "Molecular analogues of surface complexes and modelization of metal–support interaction: X-ray structure of (μ-H)(μ-OSiEt3)Os3(CO)10, computer modeled surface structures (μ-H)(μ-OSi[triple-bond])Os3(CO)10and (μ-OSi[triple-bond])2Os3(CO)10". Acta Crystallographica Section A Foundations of Crystallography 43, a1 (12 серпня 1987): C297. http://dx.doi.org/10.1107/s0108767387077481.

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36

Romero, A. H., A. M. Lacasta, and J. M. Sancho. "Modelization of surface diffusion of a molecular dimer." Physical Review E 69, no. 5 (May 20, 2004). http://dx.doi.org/10.1103/physreve.69.051105.

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37

Faginas-Lago, N., Md Bin Yeamin, J. Sánchez-Marín, I. G. Cuesta, M. Albertí, and Alfredo Sánchez de Merás. "Modelization of the $$\hbox {H}_{2}$$ H 2 adsorption on graphene and molecular dynamics simulation." Theoretical Chemistry Accounts 136, no. 8 (August 2017). http://dx.doi.org/10.1007/s00214-017-2110-2.

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Chrifi Ibtissam, Tace Elmostafa, Radid Mohamed, and Yazza Younes. "Modelization of the Personal Learning Environment in the Moroccan Higher Education." Iraqi Journal of Science, January 14, 2021, 300–304. http://dx.doi.org/10.24996/ijs.2021.si.1.41.

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Any research focusing on the teaching-learning process must focus on the learner, by mobilizing the various devices to facilitate and optimize learning. In this context, we introduce the integration of educational technologies into a personal learning environment (PLE). The PLE has significant potential for learning; namely self-construction and self-management of knowledge. According to Attwel (2007b), the development and improvement of PLE will lead to drastic changes in the way we use educational technology, as well as in the organization and ethics of education. With the present contribution, we try to modelize the PLE of students within institutions of higher education in Morocco. Based on data from a questionnaire put online using google forms, we have found that digital devices are ubiquitous in the daily lives of learners, but their practices are limited to distracting uses, and that the institutional framework remains more basic to manage their learning. The purpose of this study is to develop learning autonomy and to improve the way of using technologies through our student’s conception of the PLE.

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DUBOIS, J. E., and A. COSSE-BARBI. "ChemInform Abstract: Structural Effect of gem-6 Substitution on C, N, P, S, and O Atoms: Crystallographic Data Analysis of Numerous C3CZCC3 Fragments. Modelization of Static and Dynamic Molecular States." ChemInform 19, no. 23 (June 7, 1988). http://dx.doi.org/10.1002/chin.198823065.

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Aya, Khouchlaa, and Tijane M’hamed. "Chemical compounds, antioxidant activity, and in vitro and in silico litholytic effects of Zizyphus lotus extracts." Journal of Basic and Clinical Physiology and Pharmacology 31, no. 3 (March 27, 2020). http://dx.doi.org/10.1515/jbcpp-2019-0091.

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AbstractBackgroundThe aim of this study was to evaluate the antioxidant activity and to determine the chemical compounds of organic extracts of fruits and leaves of Zizyphus lotus. The litholytic effect was determined on the basis of the in vitro effect of the aqueous extracts on the formation of crystals of stones. Finally, chemical compounds were investigated to identify their target using an in silico approach.MethodsThe antioxidant activity was determined with the diphenylpicrylhydrazyl radical trapping method. An aliquot of 2 mL of urine and 100 μL of an infusion of fruit and leaf aqueous extract of Z. lotus at different concentrations were used. The induction of calcium oxalate (CaOx) crystals was done by the addition of oxalic acid at 0.1 mol/L. The effect of aqueous extracts was compared with two inhibitors (citrate and magnesium) used as references. In silico modelization was carried out using SwissTargetPrediction.ResultsThe antioxidant activity test showed that the methanol extract was active with an IC50 of 5 mg/mL. The aqueous extracts of fruits and leaves inhibit the formation of crystals of CaOx. Then, the composition of the methanol extracts of the leaves and fruits in high-performance liquid chromatography showed majority compounds such as quercetin-3-galactoside and hyperin. In silico assays showed that the identified molecules exert their effect by targeting enzymes responsible for calcium regulation, urate regulation, and maintenance of acid-base balance, and that had anti-inflammatory properties.ConclusionsThe present study showed that Z. lotus may be considered as a functional or nutraceutical food. However, further studies should be carried out in order to extract and purify these compounds to test their effect on urinary lithiasis.