Synthesis, experimental, theoretical study and molecular docking of 1-ethylpiperazine-1,4-diium bis(nitrate)
Tài liệu tham khảo
Englebienne, 2005, Goldeconductive polymer nanoparticles: a hybrid material with enhanced photonic reactivity to environmental stimuli, J. Colloid Interface Sci., 292, 445, 10.1016/j.jcis.2005.06.001
Müller, 1995, Supramolecular inorganic chemistry: small guests in small and large hosts, Angew. Chem., Int. Ed. Engl., 34, 2328, 10.1002/anie.199523281
Li, 2013, Processable polyaniline/titania nanocomposites with good photocatalytic and conductivity properties prepared via peroxotitanium complex catalyzed emulsion polymerization approach, Appl. Surf. Sci., 273, 135, 10.1016/j.apsusc.2013.01.213
Gribble, 1984, Synthesis and dielsalder reactions of 1,3-dimethyl-4-(phenylsulfonyl)-4H-furo[3,4-b]indole. A new annulation strategy for the construction of ellipticine and isoellipticine, J. Org. Chem., 49, 4518, 10.1021/jo00197a039
Müller, 1998, Polyoxometalates: very large clusters-nanoscale magnets, Chem. Rev., 98, 239, 10.1021/cr9603946
Novena, 2016, Improved solubility and bioactivity oftheophylline (a bronchodilator drug) through its new nitrate salt analysed by experimental and theoretical approaches, J. Mol. Struct., 1116, 45, 10.1016/j.molstruc.2016.03.014
Braun, 1999, Nanostructure templating in inorganic solids with organic lyotropic liquid crystals, J. Am. Chem. Soc., 121, 7302, 10.1021/ja9833725
Daniel, 2004, Gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology, Chem. Rev., 104, 293, 10.1021/cr030698+
Bogaert, 1994, Clinical pharmacokinetics of nitrates, Cardiovasc. Drugs Ther., 8, 693, 10.1007/BF00877116
2012
Brandan, 2012, A structural and vibrational study of the chromyl chlorosulfate, fluorosulfate, and nitrate compounds, vol. 1, 3311
2015
Castillo, 2011, Theoretical structural and experimental vibrational study of niobyl nitrate, J. Mol. Struct., 994, 202, 10.1016/j.molstruc.2011.03.018
Torfgård, 1994, Mechanisms of action of nitrates, Cardiovasc. Drugs Ther., 8, 701, 10.1007/BF00877117
Gatfaoui, 2017, Synthesis, characterization, Hirshfeld surface analysis and antioxidant activity of a novel organic-inorganic hybrid material 1-methylpiperazine-1,4-diium bis(nitrate), J. Mol. Struct., 1139, 52, 10.1016/j.molstruc.2017.03.028
Gatfaoui, 2017, Synthesis, structural and spectroscopic features, and investigation of bioactive nature of a novel organic-inorganic hybrid material 1H-1,2,4-triazole-4-ium trioxonitrate, J. Mol. Struct., 1150, 242, 10.1016/j.molstruc.2017.08.092
Sotriffer, 2000, Automated docking of ligand to antibodies: methods and applications, Methods, 20, 280, 10.1006/meth.1999.0922
Coupez, 2006, Docking and scoring theoretically easy, practically impossible, Curr. Med. Chem., 13, 2995, 10.2174/092986706778521797
Noureddine, 2020, Structural, docking and spectroscopic studies of a new piperazine derivative, 1-phenylpiperazine-1,4-diium-bis (hydrogen sulfate), J. Mol. Struct., 1202, 127351, 10.1016/j.molstruc.2019.127351
Carlson, 2000, Accomodating protein flexibility in computational drug design, Mol. Pharmacol., 57, 213
Halperin, 2002, Principles of docking: an overview of search algorithms and a guide to scoring functions, Proteins: Struct. Func. Bioinfo., 47, 409, 10.1002/prot.10115
Abagyan, 2001, High-throughput docking for lead generation, Curr. Opin. Chem. Biol., 5, 375, 10.1016/S1367-5931(00)00217-9
Bruker, 2006
Altomare, 1999, J. Appl. Crystallogr., 32, 115, 10.1107/S0021889898007717
Sheldrick, 2015, Crystal structure refinement with SHELXL, Acta Crystallogr., C71, 3
Farrugia, 2012, WinGX and ORTEP for windows: an update, J. Appl. Crystallogr., 45, 849, 10.1107/S0021889812029111
Brandenburg, 1998
Wolff, 2013, 3.1
Frisch, 2009
Becke, 1993, Becke's three parameter hybrid method using the LYP correlation functional, J. Chem. Phys., 98, 5648, 10.1063/1.464913
Lee, 1988, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785
Runge, 1984, Phys. Rev. Lett., 52, 997, 10.1103/PhysRevLett.52.997
Humphrey, 1996, VMD—visual molecular dynamics, J. Mol. Graph., 14, 10.1016/0263-7855(96)00018-5
Glendening, 1996, 1990
Yang, 2004, GEMDOCK: a generic evolutionary method for molecular docking, Proteins Struct. Funct. Bioinforma., 55, 288, 10.1002/prot.20035
Visualizer, 2005, Accelrys software inc, Discovery Studio Visualizer, 2
Gatfaoui, 2013, 4-Methylbenzylammonium nitrate, Acta Crystallogr., E69, o1453
Gatfaoui, 2014, 1,1,4,7,7-Pentamethyldiethylenetriammonium trinitrate, Acta Crystallogr., E70, o198
Gatfaoui, 2014, Acta Crystallogr., E70, o398
Gatfaoui, 2014, Dopaminium nitrate, Acta Crystallogr., E70, o571
Gatfaoui, 2014, trans-2,5-Dimethylpiperazine-1,4-diium dinitrate, Acta Crystallogr., E70, o725
Ben M'leh, 2018, Synthesis, molecular structure, vibrational and theoretical studies of a new non-centrosymmetric organic sulphate with promising NLO properties, J. Mol. Struct., 1171, 771, 10.1016/j.molstruc.2018.06.041
Brown, 1976, Acta Crystallogr., A32, 24, 10.1107/S0567739476000041
Blessing, 1986, Acta Crystallogr., B42, 613, 10.1107/S0108768186097641
Gatfaoui, 2019, A proton transfer compound template phenylethylamine: synthesis, a collective experimental and theoretical investigations, J. Mol. Struct., 1191, 183, 10.1016/j.molstruc.2019.04.093
Gatfaoui, 2018, Synthesis and characterization of p-xylylenediaminium bis(nitrate).Effects of the coordination modes of nitrate groups on their structural and vibrational properties, J. Mol. Struct., 1151, 152, 10.1016/j.molstruc.2017.09.027
Bader, 1990
E. Espinosa, I. Alkorta, I. Rozas, J. Elguero, R. Molins, J. Chem. Phys. Lett., 336.
Majerz, 2004, Acta Crystallogr., B60, 406, 10.1107/S0108768104010365
Popelier, 1994, J. Phys. Chem., 98, 4473, 10.1021/j100067a040
Koch, 1995, J. Phys. Chem., 99, 9747, 10.1021/j100024a016
Espinosa, 2001, J. Chem. Phys. Lett., 336, 457, 10.1016/S0009-2614(01)00178-6
Rozas, 2000, Behavior of ylides containing N, O, and C atoms as hydrogen bond acceptors, J. Am. Chem. Soc., 122, 11154, 10.1021/ja0017864
Johnson, 2010, J. Am. Chem. Soc., 132, 6498, 10.1021/ja100936w
Mulliken, 1934, J. Chem. Phys., 2, 782, 10.1063/1.1749394
Pearson, 1997
Parr, 1999, J. Am. Chem. Soc., 121, 1922, 10.1021/ja983494x
Reed, 1985, J. Chem. Phys., 83, 1736, 10.1063/1.449360
Kosar, 2011, Spectrochim. Acta, A78, 160, 10.1016/j.saa.2010.09.016
Gunasekaran, 2008, J. Chem. Sci., 120, 315, 10.1007/s12039-008-0054-8
Mulliken, 1955, J. Chem. Phys., 23, 1833, 10.1063/1.1740588
https://doi.org/10.2210/pdb6W63/pdb.
https://doi.org/10.2210/pdb6W4B/pdb.
Kose, 2018, J. Mol. Struct., 10, 2
Weinhold, 2005