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dc.contributor.author
Ilyas, Sara  
dc.contributor.author
Saeed, Aamer  
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Abbas, Qamar  
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Ujan, Rabail  
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Channar, Pervaiz Ali  
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Shaikh, Izhar Ahmed  
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Hassan, Mubashir  
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Raza, Hussain  
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Seo, Sung Yum  
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Echeverría, Gustavo Alberto  
dc.contributor.author
Piro, Oscar Enrique  
dc.contributor.author
Erben, Mauricio Federico  
dc.date.available
2022-12-14T15:45:59Z  
dc.date.issued
2021-12  
dc.identifier.citation
Ilyas, Sara; Saeed, Aamer; Abbas, Qamar; Ujan, Rabail; Channar, Pervaiz Ali; et al.; Preparation, structure determination, and in silico and in vitro Elastase inhibitory properties of substituted N-([1,1′-Biphenyl]-2-ylcarbamothioyl)- Aryl/Alkyl benzamide Derivatives; Elsevier Science; Journal of Molecular Structure; 1245; 130993; 12-2021; 1-9  
dc.identifier.issn
0022-2860  
dc.identifier.uri
http://hdl.handle.net/11336/181157  
dc.description.abstract
The preparation of a set of eight closely related biphenyl-thiourea conjugates with aromatic and aliphatic side chains (3a-3h) using a one-pot three-component strategy is reported. All the novel compounds were characterized by spectroscopic techniques (FTIR, 1H and 13C NMR) and elemental analysis. Moreover, the crystal structure of compounds 3f and 3h have been determined by X-ray diffraction. The common molecular skeleton can be closely superposed to each other and the 1-acyl thiourea groups show a nearly planar conformation favored by an intramolecular N–H•••O=C bond. In-vitro studies were carried out to test the elastase inhibition activity of the newly synthesized biphenyl-thiourea hybrid derivatives. Among the series, compound 3c (IC50 = 0.26 ± 0.05 μM) exhibited the maximum inhibition against elastase. The higher activity of aryl substituents over alkyl chains is evidenced, as well as the importance of electron withdrawing groups, as nitro (3b and 3c) and bromo (3d) to enhance the enzyme inhibitory activity. The compound 3c inhibits the enzyme in a competitive manner, with dissociation constant Ki = 0.84 µM. Molecular docking was also carried out within the enzyme active site to study enzyme-inhibitor interactions. Docking results correlate with experimental inhibition studies and show that compound 3c exhibits the highest binding energy (-7.70 kcal/mol) as compared with other compounds. The results of this study might help to develop new elastase inhibitors.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Aryl thioureas  
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Structural X-ray diffraction  
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Biological activity  
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Docking studies  
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Elastase inhibition activit  
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Física de los Materiales Condensados  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
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Química Orgánica  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Preparation, structure determination, and in silico and in vitro Elastase inhibitory properties of substituted N-([1,1′-Biphenyl]-2-ylcarbamothioyl)- Aryl/Alkyl benzamide Derivatives  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2022-09-01T00:39:20Z  
dc.journal.volume
1245  
dc.journal.number
130993  
dc.journal.pagination
1-9  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Ilyas, Sara. Quaid-i-azam University; Pakistán  
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Fil: Saeed, Aamer. Quaid-i-azam University; Pakistán  
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Fil: Abbas, Qamar. University Of Bahrain; Bahréin  
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Fil: Ujan, Rabail. Quaid-i-azam University; Pakistán  
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Fil: Channar, Pervaiz Ali. Quaid-i-azam University; Pakistán  
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Fil: Shaikh, Izhar Ahmed. Dep Of Pcsir Head Office Ministry Of Science And Techno; Pakistán  
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Fil: Hassan, Mubashir. The University Of Lahore; Pakistán  
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Fil: Raza, Hussain. Kongju National University; Corea del Sur  
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Fil: Seo, Sung Yum. Kongju National University; Corea del Sur  
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Fil: Echeverría, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina  
dc.description.fil
Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina  
dc.description.fil
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina  
dc.journal.title
Journal of Molecular Structure  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S002228602101125X  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2021.130993