Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Mircea Mracec"'
Autor:
Sorin Avram, Mircea Mracec, Alina Bora, Liliana Halip, Ana Borota, Ramona Curpan, Maria Mracec
Publikováno v:
Structural Chemistry. 32:1141-1149
In the context of unknowing the experimental structure for histamine H3 receptor, which is a potential therapeutical target for numerous disorders and diseases, the theoretical methods can bring light and necessary information for a better understand
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7893c2f75e99add90b54e73114ddb95b
https://doi.org/10.1007/s11224-020-01711-9
https://doi.org/10.1007/s11224-020-01711-9
Publikováno v:
Structural Chemistry. 27:871-881
Dexmedetomidine (4-[(S)-1-(2,3-dimethyl-phenyl)-ethyl]-1H-imidazole), Dex, is potent agonist acting on α2-adrenergic receptors (α2-ARs). It can exist at the physiological pH in both forms: neutral and protonated. The results of receptor-independent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f8183bf71d9fa7478e0610612d7c347f
https://doi.org/10.1007/s11224-015-0645-1
https://doi.org/10.1007/s11224-015-0645-1
Publikováno v:
Journal of the Serbian Chemical Society, Vol 80, Iss 5, Pp 659-671 (2015)
A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area, SW/
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92c57be7989275ce9c80fbd1ca6b35c3
http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391400051O.pdf
http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391400051O.pdf
Publikováno v:
Journal of the Serbian Chemical Society, Vol 78, Iss 4, Pp 495-506 (2013)
A QSAR study using Multiple Linear Regression (MLR) and a Partial Least Squares (PLS) methodology was performed for a series of 127 derivatives of 1-(2-hydroxy-ethoxy)methyl]-6-(phenylthio)-timine (HEPT), a potent inhibitor of the of the human immuno
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d238836457ea9f6bd3ef2fcbecf9e76e
http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391200085I.pdf
http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391200085I.pdf
Publikováno v:
International Journal of Quantum Chemistry. 108:1052-1058
Dynamic NMR spectroscopy at very low temperatures (148–182 K) revealthe dynamic behavior of the (2-tri(3-furyl)-3-methyl-4-cyclopropenyl-oxaphosphetane)generated during a Wittig reaction between tri(3-furyl)ethylphosphonium iodine andcyclopropylald
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9ad8b0e7d4369fd2688daf08cd6ca58
https://doi.org/10.1002/qua.21602
https://doi.org/10.1002/qua.21602
Publikováno v:
International Journal of Quantum Chemistry. 107:1714-1718
Bond length and atomic charges are calculated for L2M and L2M2+ complexes, as well as dissociation energies in vacuum for the complexes, with semiempiric ZINDO1 and PM3 methods, and with ab initio method with 3-21G and 6-31G* basis sets. Here, L are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a70b01bfd0f578bec36832004d45d7a
https://doi.org/10.1002/qua.21272
https://doi.org/10.1002/qua.21272
Publikováno v:
International Journal of Quantum Chemistry. 107:1794-1802
The human muscarinic M3 receptor (hM3) and its interactions with selective agonists and antagonists were investigated by means of combined homology and docking approach. Also, two pharmacophoric models for the hM3 agonist and antagonist binding sites
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ef9dcb2b15cd223e0239d6c4a64d56d
https://doi.org/10.1002/qua.21290
https://doi.org/10.1002/qua.21290
Publikováno v:
International Journal of Quantum Chemistry. 107:1803-1813
A conformational search in vacuum for a series of 1,3-substituted pyrrolidine derivatives has been performed using the AMBER, AM1, PM3, and MNDO methods. Conformational analysis of the pyrrolidine ligands suggests that these compounds could have many
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f62278ec262fd546aaef5e41afc295fe
https://doi.org/10.1002/qua.21263
https://doi.org/10.1002/qua.21263
Publikováno v:
International Journal of Quantum Chemistry. 107:1782-1793
For the Wittig reaction between butylidentriphenylphosphorane and benzaldehyde studied previously using NMR spectroscopy, three ionic intermediates have been proposed in order to explain the “stereochemical drift” (different ratio in oxaphospheta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::326628162815397d5818b07b2e8354be
https://doi.org/10.1002/qua.21298
https://doi.org/10.1002/qua.21298
Autor:
Liliana Pacureanu, Mircea Mracec
Publikováno v:
Open Chemistry, Vol 3, Iss 1, Pp 174-187 (2005)
The geometry and electronic structure of several phosphinine-ether macrocycles were investigated at semiempirical level. The calculated geometries are in good agreement with experimental data. Compared to phosphinine, the coordinative abilities of ph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c71a4802478c917f7dcb3f652fcaac51
https://doi.org/10.2478/bf02476248
https://doi.org/10.2478/bf02476248