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dc.contributor.author
Rocha Roa, Cristian Camilo
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dc.contributor.author
Cossio Pérez, Rodrigo
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dc.contributor.author
Molina, Diego
dc.contributor.author
Patiño, Jorge
dc.contributor.author
Cardona, Néstor
dc.date.available
2020-02-20T18:43:40Z
dc.date.issued
2018-11
dc.identifier.citation
Rocha Roa, Cristian Camilo; Cossio Pérez, Rodrigo; Molina, Diego; Patiño, Jorge; Cardona, Néstor; In silico study of Moxifloxacin derivatives with possible antibacterial activity against a resistant form of DNA gyrase from Porphyromonas gingivalis; Pergamon-Elsevier Science Ltd; Archives of Oral Biology; 95; 11-2018; 30-39
dc.identifier.issn
0003-9969
dc.identifier.uri
http://hdl.handle.net/11336/98153
dc.description.abstract
We performed a homology modeling of the structure of a non-mutated and mutated Ser83→Phe DNA gyrase of Porphyromonas gingivalis. The model presented structural features conserved in type II topoisomerase proteins. We designed and evaluated in silico structural modifications to the core of Moxifloxacin by molecular docking, predicted toxicity and steered molecular dynamics simulations (SMD). Our results suggest that 8D derivative of Moxifloxacin could present a strong inhibitory activity in Porphyromonas gingivalis bacteria that exhibits resistance to some conventional fluoroquinolone drugs. Also, our results suggest that hydrophobic radicals in the hydroxyl group at position 3 of the quinolone core would increase the antibacterial activity of the compound when a reported mutation Ser83→Phe is present in the DNA gyrase protein. In addition, new candidates that could have a higher antibacterial activity compared to Moxifloxacin in non-resistant bacteria are proposed.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
FLUOROQUINOLONE
dc.subject
MOLECULAR DOCKING
dc.subject
PERIODONTITIS
dc.subject
PORPHYROMONAS GINGIVALIS
dc.subject
STEERED MOLECULAR DYNAMICS
dc.subject
STRUCTURAL MODELING
dc.subject.classification
Biofísica
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dc.subject.classification
Ciencias Biológicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
In silico study of Moxifloxacin derivatives with possible antibacterial activity against a resistant form of DNA gyrase from Porphyromonas gingivalis
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-02-18T16:13:37Z
dc.journal.volume
95
dc.journal.pagination
30-39
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Rocha Roa, Cristian Camilo. Universidad del Quindio; Colombia
dc.description.fil
Fil: Cossio Pérez, Rodrigo. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Molina, Diego. Universidad del Quindio; Colombia
dc.description.fil
Fil: Patiño, Jorge. Universidad Antonio Nariño; Colombia
dc.description.fil
Fil: Cardona, Néstor. Universidad del Quindio; Colombia. Universidad Antonio Nariño; Colombia
dc.journal.title
Archives of Oral Biology
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.archoralbio.2018.07.015
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0003996918303972
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