Predicting new potential antimalarial compounds by using Zagreb topological indices

dc.creatorBrito, Daniel
dc.creatorMarquez Brazon, Edgar Alexander
dc.creatorROSAS, ENNIS
dc.creatorRosas, Félix Oscar
dc.date2022-07-08T13:05:18Z
dc.date2022-07-08T13:05:18Z
dc.date2022-04-13
dc.date.accessioned2023-10-03T19:38:42Z
dc.date.available2023-10-03T19:38:42Z
dc.identifierDaniel Brito, Edgar Marquez, Felix Rosas, and Ennis Rosas , "Predicting new potential antimalarial compounds by using Zagreb topological indices", AIP Advances 12, 045017 (2022) https://doi.org/10.1063/5.0089325
dc.identifier2158-3226
dc.identifierhttps://hdl.handle.net/11323/9350
dc.identifierhttps://doi.org/10.1063/5.0089325
dc.identifier10.1063/5.0089325
dc.identifierCorporación Universidad de la Costa
dc.identifierREDICUC - Repositorio CUC
dc.identifierhttps://repositorio.cuc.edu.co/
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9170987
dc.descriptionMolecular topology allows describing molecular structures following a two-dimensional approach by taking into account how the atoms are arranged internally through a connection matrix between the atoms that are part of a structure. Various molecular indices (unique for each molecule) can be determined, such as Zagreb, Balaban, and topological indices. These indices have been correlated with physical chemistry properties such as molecular weight, boiling point, and electron density. Furthermore, their relationship with a specific biological activity has been found in other reports. Therefore, its knowledge and interpretation could be critical in the rational design of new compounds, saving time and money in their development process. In this research, the molecular graph of antimalarials already in the pharmaceutical market, such as chloroquine, primaquine, quinine, and artemisinin, was calculated and used to compute the Zagreb indices; a relationship between these indices and the antimalarial activities was found. According to the results reported in this work, the smaller the Zagreb indices, the higher the antimalarial activity. This relationship works very well for other compounds series. Therefore, it seems to be a fundamental structural requirement for this activity. Three triazole-modified structures are proposed as possible potential antimalarials based on this hypothesis. Finally, this work shows that the Zag
dc.format14 páginas
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dc.formatapplication/pdf
dc.languageeng
dc.publisherAmerican Institute of Physics
dc.publisherUnited States
dc.relationAIP Advances
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dc.rightsAtribución 4.0 Internacional (CC BY 4.0)
dc.rights© 2022 Author(s)
dc.rightshttps://creativecommons.org/licenses/by/4.0/
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightshttp://purl.org/coar/access_right/c_abf2
dc.sourcehttps://aip.scitation.org/doi/10.1063/5.0089325
dc.subjectPhysical chemistry
dc.subjectTopology
dc.titlePredicting new potential antimalarial compounds by using Zagreb topological indices
dc.typeArtículo de revista
dc.typehttp://purl.org/coar/resource_type/c_6501
dc.typeText
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.typehttp://purl.org/redcol/resource_type/ART
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.typehttp://purl.org/coar/version/c_ab4af688f83e57aa


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