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| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Borosky, Gabriela Leonor | - |
| dc.creator | Laali, Kenneth K. | - |
| dc.date | 2018-10-10T17:27:06Z | - |
| dc.date | 2018-10-10T17:27:06Z | - |
| dc.date | 2012-08 | - |
| dc.date | 2018-09-18T16:16:29Z | - |
| dc.date.accessioned | 2019-04-29T15:51:06Z | - |
| dc.date.available | 2019-04-29T15:51:06Z | - |
| dc.date.issued | 2012-08 | - |
| dc.identifier | Borosky, Gabriela Leonor; Laali, Kenneth K.; In Silico study of carcinogenic o-Quinone metabolites derived from polycyclic aromatic hydrocarbons (PAHs); John Wiley & Sons Ltd; Journal Of Physical Organic Chemistry; 25; 8; 8-2012; 720-728 | - |
| dc.identifier | 0894-3230 | - |
| dc.identifier | http://hdl.handle.net/11336/62085 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/303703 | - |
| dc.description | A computational density functional theory study on the structural and electronic properties of several polycyclic aromatic hydrocarbon (PAH) ortho-quinones was performed and the possible mechanism of DNA-adduct formation was analyzed to evaluate its thermodynamic viability. Molecular docking techniques were applied to examine the noncovalent interactions developed when a model PAH ortho-quinone intercalates between the DNA double helix. Quantum-chemical ONIOM (our Own N-layer Integrated molecular Orbital molecular Mechanics) calculations within the structure of a DNA fragment were carried out to evaluate the significant steps of noncovalent complex and covalent adduct formation. The solvent effect was also considered by employing a continuum solvation model. The present calculations suggest that initial noncovalent interactions of the PAH o-quinone within the DNA double helix could determine the feasibility of benzo[a]pyrene-7,8-dione-DNA covalent adduct formation, and that dispersion-corrected functionals are more suitable for locating the noncovalent complex. Copyright © 2012 John Wiley & Sons, Ltd. | - |
| dc.description | Fil: Borosky, Gabriela Leonor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. University of North Florida; Estados Unidos | - |
| dc.description | Fil: Laali, Kenneth K.. University of North Florida; Estados Unidos | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | John Wiley & Sons Ltd | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1002/poc.2924 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.2924 | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.subject | BIOACTIVATION PATHWAYS | - |
| dc.subject | MOLECULAR DOCKING | - |
| dc.subject | ONIOM | - |
| dc.subject | ORTHO-QUINONES | - |
| dc.subject | OUR OWN N-LAYER INTEGRATED MOLECULAR ORBITAL MOLECULAR MECHANICS CALCULATIONS | - |
| dc.subject | POLYCYCLIC AROMATIC HYDROCARBONS | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | In Silico study of carcinogenic o-Quinone metabolites derived from polycyclic aromatic hydrocarbons (PAHs) | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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