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dc.creatorEliceo Cortes, Eliceo
dc.creatorMora, José
dc.creatorMárquez, Edgar
dc.date.accessioned2020-10-27T22:44:53Z
dc.date.available2020-10-27T22:44:53Z
dc.date.issued2020-08-11
dc.identifier.issn2073-4352
dc.identifier.urihttps://hdl.handle.net/11323/7177
dc.description.abstractTwenty-four cannabinoids active against MRSA SA1199B and XU212 were optimized at WB97XD/6-31G(d,p), and several molecular descriptors were obtained. Using a multiple linear regression method, several mathematical models with statistical significance were obtained. The robustness of the models was validated, employing the leave-one-out cross-validation and Y-scrambling methods. The entire data set was docked against penicillin-binding protein, iso-tyrosyl tRNA synthetase, and DNA gyrase. The most active cannabinoids had high affinity to penicillin-binding protein (PBP), whereas the least active compounds had low affinities for all of the targets. Among the cannabinoid compounds, Cannabinoid 2 was highlighted due to its suitable combination of both antimicrobial activity and higher scoring values against the selected target; therefore, its docking performance was compared to that of oxacillin, a commercial PBP inhibitor. The 2D figures reveal that both compounds hit the protein in the active site with a similar type of molecular interaction, where the hydroxyl groups in the aromatic ring of cannabinoids play a pivotal role in the biological activity. These results provide some evidence that the anti-Staphylococcus aureus activity of these cannabinoids may be related to the inhibition of the PBP protein; besides, the robustness of the models along with the docking and Quantitative Structure–Activity Relationship (QSAR) results allow the proposal of three new compounds; the predicted activity combined with the scoring values against PBP should encourage future synthesis and experimental testing.spa
dc.language.isoengspa
dc.publisherCorporación Universidad de la Costaspa
dc.rightsCC0 1.0 Universal*
dc.rights.urihttp://creativecommons.org/publicdomain/zero/1.0/*
dc.sourcecrystalsspa
dc.subjectCannabinoidsspa
dc.subjectAnti-MRSAspa
dc.subjectQSARspa
dc.subjectMolecular dockingspa
dc.subjectDFTspa
dc.titleModelling the anti-methicillin-resistant staphylococcus aureus (MRSA) activity of cannabinoids: a QSAR and Docking studyspa
dc.typearticlespa
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dc.identifier.doidoi:10.3390/cryst10080692


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