Predicting new potential antimalarial compounds by using Zagreb topological indices

Molecular 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 determin...

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Autores:
Brito, Daniel
Marquez Brazon, Edgar Alexander
ROSAS, ENNIS
Rosas, Félix Oscar
Tipo de recurso:
Article of journal
Fecha de publicación:
2022
Institución:
Corporación Universidad de la Costa
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REDICUC - Repositorio CUC
Idioma:
eng
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https://hdl.handle.net/11323/9350
https://doi.org/10.1063/5.0089325
https://repositorio.cuc.edu.co/
Palabra clave:
Physical chemistry
Topology
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Atribución 4.0 Internacional (CC BY 4.0)
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dc.title.eng.fl_str_mv Predicting new potential antimalarial compounds by using Zagreb topological indices
title Predicting new potential antimalarial compounds by using Zagreb topological indices
spellingShingle Predicting new potential antimalarial compounds by using Zagreb topological indices
Physical chemistry
Topology
title_short Predicting new potential antimalarial compounds by using Zagreb topological indices
title_full Predicting new potential antimalarial compounds by using Zagreb topological indices
title_fullStr Predicting new potential antimalarial compounds by using Zagreb topological indices
title_full_unstemmed Predicting new potential antimalarial compounds by using Zagreb topological indices
title_sort Predicting new potential antimalarial compounds by using Zagreb topological indices
dc.creator.fl_str_mv Brito, Daniel
Marquez Brazon, Edgar Alexander
ROSAS, ENNIS
Rosas, Félix Oscar
dc.contributor.author.spa.fl_str_mv Brito, Daniel
Marquez Brazon, Edgar Alexander
ROSAS, ENNIS
Rosas, Félix Oscar
dc.subject.proposal.eng.fl_str_mv Physical chemistry
Topology
topic Physical chemistry
Topology
description Molecular 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
publishDate 2022
dc.date.accessioned.none.fl_str_mv 2022-07-08T13:05:18Z
dc.date.available.none.fl_str_mv 2022-07-08T13:05:18Z
dc.date.issued.none.fl_str_mv 2022-04-13
dc.type.spa.fl_str_mv Artículo de revista
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dc.type.content.spa.fl_str_mv Text
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dc.identifier.citation.spa.fl_str_mv Daniel 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.identifier.issn.spa.fl_str_mv 2158-3226
dc.identifier.uri.spa.fl_str_mv https://hdl.handle.net/11323/9350
dc.identifier.url.spa.fl_str_mv https://doi.org/10.1063/5.0089325
dc.identifier.doi.spa.fl_str_mv 10.1063/5.0089325
dc.identifier.instname.spa.fl_str_mv Corporación Universidad de la Costa
dc.identifier.reponame.spa.fl_str_mv REDICUC - Repositorio CUC
dc.identifier.repourl.spa.fl_str_mv https://repositorio.cuc.edu.co/
identifier_str_mv Daniel 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
2158-3226
10.1063/5.0089325
Corporación Universidad de la Costa
REDICUC - Repositorio CUC
url https://hdl.handle.net/11323/9350
https://doi.org/10.1063/5.0089325
https://repositorio.cuc.edu.co/
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.ispartofjournal.spa.fl_str_mv AIP Advances
dc.relation.references.spa.fl_str_mv 2World Health Organization, World Malaria Report: 20 Years of Global Progress and Challenges, World Health 2020, WHO/HTM/GM, p. 299.
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spelling Brito, DanielMarquez Brazon, Edgar AlexanderROSAS, ENNISRosas, Félix Oscar2022-07-08T13:05:18Z2022-07-08T13:05:18Z2022-04-13Daniel 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/10.1063/5.00893252158-3226https://hdl.handle.net/11323/9350https://doi.org/10.1063/5.008932510.1063/5.0089325Corporación Universidad de la CostaREDICUC - Repositorio CUChttps://repositorio.cuc.edu.co/Molecular 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 Zag14 páginasapplication/pdfengAmerican Institute of PhysicsUnited StatesAtribución 4.0 Internacional (CC BY 4.0)© 2022 Author(s)https://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Predicting new potential antimalarial compounds by using Zagreb topological indicesArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARThttp://purl.org/coar/version/c_970fb48d4fbd8a85https://aip.scitation.org/doi/10.1063/5.0089325AIP Advances2World Health Organization, World Malaria Report: 20 Years of Global Progress and Challenges, World Health 2020, WHO/HTM/GM, p. 299.3R. W. Snow, C. A. Guerra, A. M. Noor, H. Y. Myint, and S. I. Hay, “The global distribution of clinical episodes of Plasmodium falciparum malaria,” Nature 434, 214–217 (2005).4C. J. Murray, L. C. Rosenfeld, S. S. Lim, K. G. Andrews, K. J. Foreman, D. Haring, N. Fullman, M. Naghavi, R. Lozano, and A. D. Lopez, “Global malaria mortality between 1980 and 2010: A systematic analysis,” Lancet 379, 413–431 (2012).5 F. Di Gennaro, C. Marotta, P. Locantore, D. Pizzol, and G. Putoto, “Malaria and COVID-19: Common and different findings,” Trop. Med. Infect. Dis. 5, 141 (2020).6 Health policy and system support to optimize community health worker programmes for HIV, TB and malaria services: An evidence guide, 2020.7 R. K. Sharma, H. Rajvanshi, P. K. Bharti, S. Nisar, H. Jayswar, A. K. Mishra, K. B. Saha, M. M. Shukla, A. Das, H. Kaur et al., “Socio-economic determinants of malaria in tribal dominated Mandla district enrolled in Malaria Elimination Demonstration Project in Madhya Pradesh,” Malar. J. 20(1), 7 (2021).8 P. K. Nkegbe, N. Kuunibe, and S. 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V ´ cev, “Malaria: The past and the ˇ present,” Microorganisms 7, 179 (2019).131412Physical chemistryTopologyPublicationORIGINALPredicting new potential antimalarial.pdfPredicting new potential antimalarial.pdfapplication/pdf11416787https://repositorio.cuc.edu.co/bitstreams/674f0da4-d11c-4417-be66-cd698b30e541/download3630fe7faf0fa19662a6a2b865e2a631MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-83196https://repositorio.cuc.edu.co/bitstreams/e58c6f2e-11b7-446f-8266-dc43d68082fa/downloade30e9215131d99561d40d6b0abbe9badMD52TEXTPredicting new potential antimalarial.pdf.txtPredicting new potential antimalarial.pdf.txttext/plain43468https://repositorio.cuc.edu.co/bitstreams/be20a793-2194-4bee-9e85-3fc52b1767ad/download28d998e79a0bc1c5f0008e1e20a3afaaMD53THUMBNAILPredicting new potential antimalarial.pdf.jpgPredicting new potential 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