Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments
BACKGROUND Owing to increased spending on pharmaceuticals since 2010, discussions about rising costs for the development of new medical technologies have been focused on the pharmaceutical industry. Computational techniques have been developed to reduce costs associated with new drug development. A...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Fundação Oswaldo Cruz (FIOCRUZ)
2019-02-01
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| Series: | Memorias do Instituto Oswaldo Cruz |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0074-02762019000100313&lng=en&tlng=en |
| _version_ | 1797756666980073472 |
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| author | Renata Rachide Nunes Amanda Luisa da Fonseca Ana Claudia de Souza Pinto Eduardo Habib Bechelane Maia Alisson Marques da Silva Fernando de Pilla Varotti Alex Gutterres Taranto |
| author_facet | Renata Rachide Nunes Amanda Luisa da Fonseca Ana Claudia de Souza Pinto Eduardo Habib Bechelane Maia Alisson Marques da Silva Fernando de Pilla Varotti Alex Gutterres Taranto |
| author_sort | Renata Rachide Nunes |
| collection | DOAJ |
| description | BACKGROUND Owing to increased spending on pharmaceuticals since 2010, discussions about rising costs for the development of new medical technologies have been focused on the pharmaceutical industry. Computational techniques have been developed to reduce costs associated with new drug development. Among these techniques, virtual high-throughput screening (vHTS) can contribute to the drug discovery process by providing tools to search for new drugs with the ability to bind a specific molecular target. OBJECTIVES In this context, Brazilian malaria molecular targets (BraMMT) was generated to execute vHTS experiments on selected molecular targets of Plasmodium falciparum. METHODS In this study, 35 molecular targets of P. falciparum were built and evaluated against known antimalarial compounds. FINDINGS As a result, it could predict the correct molecular target of market drugs, such as artemisinin. In addition, our findings suggested a new pharmacological mechanism for quinine, which includes inhibition of falcipain-II and a potential new antimalarial candidate, clioquinol. MAIN CONCLUSIONS The BraMMT is available to perform vHTS experiments using OCTOPUS or Raccoon software to improve the search for new antimalarial compounds. It can be retrieved from www.drugdiscovery.com.br or download of Supplementary data. |
| first_indexed | 2024-03-12T18:04:48Z |
| format | Article |
| id | doaj.art-c972b0d5f52843f883102bbda6fba509 |
| institution | Directory Open Access Journal |
| issn | 1678-8060 |
| language | English |
| last_indexed | 2024-03-12T18:04:48Z |
| publishDate | 2019-02-01 |
| publisher | Fundação Oswaldo Cruz (FIOCRUZ) |
| record_format | Article |
| series | Memorias do Instituto Oswaldo Cruz |
| spelling | doaj.art-c972b0d5f52843f883102bbda6fba5092023-08-02T09:32:18ZengFundação Oswaldo Cruz (FIOCRUZ)Memorias do Instituto Oswaldo Cruz1678-80602019-02-01114010.1590/0074-02760180465S0074-02762019000100313Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experimentsRenata Rachide NunesAmanda Luisa da FonsecaAna Claudia de Souza PintoEduardo Habib Bechelane MaiaAlisson Marques da SilvaFernando de Pilla VarottiAlex Gutterres TarantoBACKGROUND Owing to increased spending on pharmaceuticals since 2010, discussions about rising costs for the development of new medical technologies have been focused on the pharmaceutical industry. Computational techniques have been developed to reduce costs associated with new drug development. Among these techniques, virtual high-throughput screening (vHTS) can contribute to the drug discovery process by providing tools to search for new drugs with the ability to bind a specific molecular target. OBJECTIVES In this context, Brazilian malaria molecular targets (BraMMT) was generated to execute vHTS experiments on selected molecular targets of Plasmodium falciparum. METHODS In this study, 35 molecular targets of P. falciparum were built and evaluated against known antimalarial compounds. FINDINGS As a result, it could predict the correct molecular target of market drugs, such as artemisinin. In addition, our findings suggested a new pharmacological mechanism for quinine, which includes inhibition of falcipain-II and a potential new antimalarial candidate, clioquinol. MAIN CONCLUSIONS The BraMMT is available to perform vHTS experiments using OCTOPUS or Raccoon software to improve the search for new antimalarial compounds. It can be retrieved from www.drugdiscovery.com.br or download of Supplementary data.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0074-02762019000100313&lng=en&tlng=endockingvirtual screeningstructure based drug design and bioinformatics |
| spellingShingle | Renata Rachide Nunes Amanda Luisa da Fonseca Ana Claudia de Souza Pinto Eduardo Habib Bechelane Maia Alisson Marques da Silva Fernando de Pilla Varotti Alex Gutterres Taranto Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments Memorias do Instituto Oswaldo Cruz docking virtual screening structure based drug design and bioinformatics |
| title | Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments |
| title_full | Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments |
| title_fullStr | Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments |
| title_full_unstemmed | Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments |
| title_short | Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments |
| title_sort | brazilian malaria molecular targets brammt selected receptors for virtual high throughput screening experiments |
| topic | docking virtual screening structure based drug design and bioinformatics |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0074-02762019000100313&lng=en&tlng=en |
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