In Silico Study of Ceftaroline’s Molecular Properties
<strong>Background:</strong> Ceftaroline is the latest developed cephalosporin. Its molecular modeling can help deepening the structural bases underpinning its pharmacological characteristics. <br /><strong>Objective:</strong> to model structural and electronic properti...
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| Format: | Article |
| Language: | Spanish |
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Centro Provincial de Información de Ciencias Médicas. Cienfuegos
2011-03-01
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| Series: | Medisur |
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| Online Access: | http://medisur.sld.cu/index.php/medisur/article/view/1296 |
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| author | Elso Manuel Cruz Cruz Eslhey Sánchez Domínguez |
| author_facet | Elso Manuel Cruz Cruz Eslhey Sánchez Domínguez |
| author_sort | Elso Manuel Cruz Cruz |
| collection | DOAJ |
| description | <strong>Background:</strong> Ceftaroline is the latest developed cephalosporin. Its molecular modeling can help deepening the structural bases underpinning its pharmacological characteristics. <br /><strong>Objective:</strong> to model structural and electronic properties of the ceftaroline.<strong> <br />Method:</strong> a theoretical study using quantum mechanics methods was conducted in order to model the structure and electronic properties of the ceftaroline. Molecular geometry was optimized with semiempirical calculations according to parameterized model # 3. Molecular properties were calculated according to the Density Functional Theory. Densities of atomic charges and orbital borders were analyzed and compared to the ceftobiprole modeling. <strong><br />Results:</strong> the ceftaroline has a more compact and less elongated three-dimensional structure than the ceftobiprole. The positive charges densities on the carbonyl carbon are slightly lower than their equivalents in the ceftobiprole. <strong><br />Conclusions:</strong> an ethyl presence in the ceftaroline oxime group modifies its spatial configuration which makes it more compact and may influence its antibacterial action. |
| format | Article |
| id | doaj-art-1698af36a19e4f7d8759101db59fff33 |
| institution | Kabale University |
| issn | 1727-897X |
| language | Spanish |
| publishDate | 2011-03-01 |
| publisher | Centro Provincial de Información de Ciencias Médicas. Cienfuegos |
| record_format | Article |
| series | Medisur |
| spelling | doaj-art-1698af36a19e4f7d8759101db59fff332025-01-30T21:28:43ZspaCentro Provincial de Información de Ciencias Médicas. CienfuegosMedisur1727-897X2011-03-01912023708In Silico Study of Ceftaroline’s Molecular PropertiesElso Manuel Cruz Cruz0Eslhey Sánchez Domínguez1Universidad de las Ciencias Médicas en las Tunas.Universidad de las Ciencias Médicas de las Tunas<strong>Background:</strong> Ceftaroline is the latest developed cephalosporin. Its molecular modeling can help deepening the structural bases underpinning its pharmacological characteristics. <br /><strong>Objective:</strong> to model structural and electronic properties of the ceftaroline.<strong> <br />Method:</strong> a theoretical study using quantum mechanics methods was conducted in order to model the structure and electronic properties of the ceftaroline. Molecular geometry was optimized with semiempirical calculations according to parameterized model # 3. Molecular properties were calculated according to the Density Functional Theory. Densities of atomic charges and orbital borders were analyzed and compared to the ceftobiprole modeling. <strong><br />Results:</strong> the ceftaroline has a more compact and less elongated three-dimensional structure than the ceftobiprole. The positive charges densities on the carbonyl carbon are slightly lower than their equivalents in the ceftobiprole. <strong><br />Conclusions:</strong> an ethyl presence in the ceftaroline oxime group modifies its spatial configuration which makes it more compact and may influence its antibacterial action.http://medisur.sld.cu/index.php/medisur/article/view/1296cefalosporinasagentes antibacterianosacciones farmacológicas |
| spellingShingle | Elso Manuel Cruz Cruz Eslhey Sánchez Domínguez In Silico Study of Ceftaroline’s Molecular Properties Medisur cefalosporinas agentes antibacterianos acciones farmacológicas |
| title | In Silico Study of Ceftaroline’s Molecular Properties |
| title_full | In Silico Study of Ceftaroline’s Molecular Properties |
| title_fullStr | In Silico Study of Ceftaroline’s Molecular Properties |
| title_full_unstemmed | In Silico Study of Ceftaroline’s Molecular Properties |
| title_short | In Silico Study of Ceftaroline’s Molecular Properties |
| title_sort | in silico study of ceftaroline s molecular properties |
| topic | cefalosporinas agentes antibacterianos acciones farmacológicas |
| url | http://medisur.sld.cu/index.php/medisur/article/view/1296 |
| work_keys_str_mv | AT elsomanuelcruzcruz insilicostudyofceftarolinesmolecularproperties AT eslheysanchezdominguez insilicostudyofceftarolinesmolecularproperties |