Mostrar el registro sencillo del ítem
dc.contributor.author
Ahmed, Muhammad Naeem
dc.contributor.author
Ghias, Mehreen
dc.contributor.author
Shah, Syed Wadood Ali
dc.contributor.author
Shoaib, Mohammad
dc.contributor.author
Tahir, Muhammad Nawaz
dc.contributor.author
Ashfaq, Muhammad
dc.contributor.author
Ibrahim, Mahmoud A. A.
dc.contributor.author
Andleeb, Hina
dc.contributor.author
Gil, Diego Mauricio
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.contributor.author
Frontera, Antonio
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.date.available
2022-03-23T16:07:19Z
dc.date.issued
2021-09
dc.identifier.citation
Ahmed, Muhammad Naeem; Ghias, Mehreen; Shah, Syed Wadood Ali; Shoaib, Mohammad; Tahir, Muhammad Nawaz; et al.; X-ray characterization, Hirshfeld surface analysis, DFT calculations,in vitroandin silicolipoxygenase inhibition (LOX) studies of dichlorophenyl substituted 3-hydroxy-chromenones; Royal Society of Chemistry; New Journal of Chemistry; 45; 42; 9-2021; 19928-19940
dc.identifier.issn
1144-0546
dc.identifier.uri
http://hdl.handle.net/11336/153822
dc.description.abstract
This work reports the synthesis and X-ray characterization of three dichlorophenyl substituted 3-hydroxy-chromen-4-one derivatives,i.e., 2-(2,4-dichlorophenyl)-3-hydroxy-4H-chromen-4-one (1), 2-(2,3-dichlorophenyl)-3-hydroxy-4H-chromen-4-one (2), and 2-(2,6-dichlorophenyl)-3-hydroxy-4H-chromen-4-one (3). The solid-state architecture of these three isomers is quite different due to the large influence of the Cl-substituents on the dihedral angle between the phenyl and chromenone rings. The different assemblies and synthons have been studied using Hirshfeld surface analysis and by computing their interaction energies and different contributions (electrostatic, polarization, dispersion and repulsion). Furthermore, only one isomer forms directional halogen bonding interactions (C-Cl⋯O) that have been analyzed using MEP surface calculations and characterized using a combination of QTAIM and NCIplot index computational methods. The ability to form halogen bonds depending on the substitution has also been analyzed. The docking results showed that compound1forms strong binding interactions with soybean lipoxygenase followed by compounds2and3. The molecular docking results are in good agreement with the bioactivity data of1-3(IC50values) against lipoxygenase.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CHROMENONES
dc.subject
DFT CALCULATIONS
dc.subject
HIRSHFELD SURFACE ANALYSIS
dc.subject
DOCKING STUDIES
dc.subject.classification
Química Orgánica
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.title
X-ray characterization, Hirshfeld surface analysis, DFT calculations,in vitroandin silicolipoxygenase inhibition (LOX) studies of dichlorophenyl substituted 3-hydroxy-chromenones
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-02-15T20:31:36Z
dc.identifier.eissn
1369-9261
dc.journal.volume
45
dc.journal.number
42
dc.journal.pagination
19928-19940
dc.journal.pais
Reino Unido
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Ahmed, Muhammad Naeem. The University of Azad Jammu and Kashmir Muzaffarabad; Pakistán
dc.description.fil
Fil: Ghias, Mehreen. University of Malakand; Pakistán
dc.description.fil
Fil: Shah, Syed Wadood Ali. University of Malakand; Pakistán
dc.description.fil
Fil: Shoaib, Mohammad. University of Malakand; Pakistán
dc.description.fil
Fil: Tahir, Muhammad Nawaz. University of Sargodha; Pakistán
dc.description.fil
Fil: Ashfaq, Muhammad. University of Sargodha; Pakistán
dc.description.fil
Fil: Ibrahim, Mahmoud A. A.. Minia University; Egipto
dc.description.fil
Fil: Andleeb, Hina. No especifíca;
dc.description.fil
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
dc.description.fil
Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
dc.journal.title
New Journal of Chemistry
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/d1nj04340d
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2021/NJ/D1NJ04340D
Archivos asociados