In silico Study of the Antichagasic Activity of Aromatic Compounds
Chagas disease is a parasitic tropical disease caused by Trypanosoma cruzi and transmissible to humans and other mammals by insects of the Triatominae subfamily. Due to the negligence of the pharmaceutical industry in relation to the development of new anti-drugs and the existing drugs have low effi...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2018-06-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | https://periodicos.ufms.br/index.php/orbital/article/view/16055 |
| _version_ | 1797946825966092288 |
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| author | Pablo Henrique Delmondes Ricardo Stefani |
| author_facet | Pablo Henrique Delmondes Ricardo Stefani |
| author_sort | Pablo Henrique Delmondes |
| collection | DOAJ |
| description | Chagas disease is a parasitic tropical disease caused by Trypanosoma cruzi and transmissible to humans and other mammals by insects of the Triatominae subfamily. Due to the negligence of the pharmaceutical industry in relation to the development of new anti-drugs and the existing drugs have low efficacy and many side effects, the development of new research in the area is extremely relevant. Thus, the objective of this work was to relate the biological activity of glyceraldehyde 3-phosphate dehydrogenase enzyme inhibitors with molecular descriptors such as partition coefficient (LogP), water solubility (LogS), HOMO-LUMO frontier orbitals and potential of ionization. The descriptors were calculated machine learning techniques and semi-empirical calculations using the PM7 method. A molecular coupling simulation was also performed aiming at a better understanding of the interaction of the compounds with the active site of the enzymatic target. The compounds were found to have attractive interaction energy with the enzyme and to provide adequate solubility for good pharmacokinetics. It was also observed a relation of the pharmacological activity of some compounds with the energy of the LUMO orbital.
DOI: http://dx.doi.org/10.17807/orbital.v10i5.1018
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| first_indexed | 2024-04-10T21:17:10Z |
| format | Article |
| id | doaj.art-209f5a84260c440a90ab2d234f0e32c3 |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-04-10T21:17:10Z |
| publishDate | 2018-06-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-209f5a84260c440a90ab2d234f0e32c32023-01-20T10:54:29ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282018-06-01105In silico Study of the Antichagasic Activity of Aromatic CompoundsPablo Henrique Delmondes0Ricardo Stefani1Grupo de Pesquisa em Tecnologia Farmacêutica (TECFARM) das Faculdades Unidas do Vale do Araguaia (UNIVAR)Laboratório de Estudos em Materiais (LEMAT), Instituto de Ciências Exatas e da Terra, Campus Universitário do Araguaia, Universidade Federal de Mato GrossoChagas disease is a parasitic tropical disease caused by Trypanosoma cruzi and transmissible to humans and other mammals by insects of the Triatominae subfamily. Due to the negligence of the pharmaceutical industry in relation to the development of new anti-drugs and the existing drugs have low efficacy and many side effects, the development of new research in the area is extremely relevant. Thus, the objective of this work was to relate the biological activity of glyceraldehyde 3-phosphate dehydrogenase enzyme inhibitors with molecular descriptors such as partition coefficient (LogP), water solubility (LogS), HOMO-LUMO frontier orbitals and potential of ionization. The descriptors were calculated machine learning techniques and semi-empirical calculations using the PM7 method. A molecular coupling simulation was also performed aiming at a better understanding of the interaction of the compounds with the active site of the enzymatic target. The compounds were found to have attractive interaction energy with the enzyme and to provide adequate solubility for good pharmacokinetics. It was also observed a relation of the pharmacological activity of some compounds with the energy of the LUMO orbital. DOI: http://dx.doi.org/10.17807/orbital.v10i5.1018 https://periodicos.ufms.br/index.php/orbital/article/view/16055Chagas diseasemolecular dockingmolecular modelingaromatic compound |
| spellingShingle | Pablo Henrique Delmondes Ricardo Stefani In silico Study of the Antichagasic Activity of Aromatic Compounds Orbital: The Electronic Journal of Chemistry Chagas disease molecular docking molecular modeling aromatic compound |
| title | In silico Study of the Antichagasic Activity of Aromatic Compounds |
| title_full | In silico Study of the Antichagasic Activity of Aromatic Compounds |
| title_fullStr | In silico Study of the Antichagasic Activity of Aromatic Compounds |
| title_full_unstemmed | In silico Study of the Antichagasic Activity of Aromatic Compounds |
| title_short | In silico Study of the Antichagasic Activity of Aromatic Compounds |
| title_sort | in silico study of the antichagasic activity of aromatic compounds |
| topic | Chagas disease molecular docking molecular modeling aromatic compound |
| url | https://periodicos.ufms.br/index.php/orbital/article/view/16055 |
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