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dc.contributor.author
Leemans, Erika  
dc.contributor.author
Mahasenan, Kiran V.  
dc.contributor.author
Kumarasiri, Malika  
dc.contributor.author
Spink, Edward  
dc.contributor.author
Ding, Derong  
dc.contributor.author
O'Daniel, Peter I.  
dc.contributor.author
Boudreau, Marc A.  
dc.contributor.author
Lastochkin, Elena  
dc.contributor.author
Testero, Sebastian Andres  
dc.contributor.author
Yamaguchi, Takao  
dc.contributor.author
Lee, Mijoon  
dc.contributor.author
Hesek, Dusan  
dc.contributor.author
Fisher, Jed F.  
dc.contributor.author
Chang, Mayland  
dc.contributor.author
Mobashery, Shahriar  
dc.date.available
2018-07-17T19:38:56Z  
dc.date.issued
2016-01  
dc.identifier.citation
Leemans, Erika; Mahasenan, Kiran V.; Kumarasiri, Malika; Spink, Edward; Ding, Derong; et al.; Three-dimensional QSAR analysis and design of new 1,2,4-oxadiazole antibacterials; Pergamon-Elsevier Science Ltd; Biorganic and Medicinal Chemistry Letters; 26; 3; 1-2016; 1011-1015  
dc.identifier.issn
0960-894X  
dc.identifier.uri
http://hdl.handle.net/11336/52500  
dc.description.abstract
The oxadiazole antibacterials, a class of newly discovered compounds that are active against Gram-positive bacteria, target bacterial cell-wall biosynthesis by inhibition of a family of essential enzymes, the penicillin-binding proteins. Ligand-based 3D-QSAR analyses by comparative molecular field analysis (CoMFA), comparative molecular shape indices analysis (CoMSIA) and Field-Based 3D-QSAR evaluated a series of 102 members of this class. This series included inactive compounds as well as compounds that were moderately to strongly antibacterial against Staphylococcus aureus. Multiple models were constructed using different types of energy minimization and charge calculations. CoMFA derived contour maps successfully defined favored and disfavored regions of the molecules in terms of steric and electrostatic properties for substitution.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Pergamon-Elsevier Science Ltd  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
1,2,4-Oxadiazole  
dc.subject
3d-Qsar  
dc.subject
Antibiotic  
dc.subject
Comfa  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Three-dimensional QSAR analysis and design of new 1,2,4-oxadiazole antibacterials  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-07-17T13:56:48Z  
dc.journal.volume
26  
dc.journal.number
3  
dc.journal.pagination
1011-1015  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Nueva York  
dc.description.fil
Fil: Leemans, Erika. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Mahasenan, Kiran V.. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Kumarasiri, Malika. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Spink, Edward. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Ding, Derong. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: O'Daniel, Peter I.. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Boudreau, Marc A.. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Lastochkin, Elena. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Testero, Sebastian Andres. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Yamaguchi, Takao. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Lee, Mijoon. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Hesek, Dusan. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Fisher, Jed F.. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Chang, Mayland. University of Notre Dame; Estados Unidos  
dc.description.fil
Fil: Mobashery, Shahriar. University of Notre Dame; Estados Unidos  
dc.journal.title
Biorganic and Medicinal Chemistry Letters  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.bmcl.2015.12.041  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0960894X15303541