Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments.
Mem Inst Oswaldo Cruz
; 114: e180465, 2019 Feb 25.
Article
em En
| MEDLINE
| ID: mdl-30810604
ABSTRACT
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. MAINCONCLUSIONS:
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.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Plasmodium falciparum
/
Biologia Computacional
/
Descoberta de Drogas
/
Simulação de Acoplamento Molecular
/
Antimaláricos
Tipo de estudo:
Diagnostic_studies
/
Prognostic_studies
/
Screening_studies
Limite:
Humans
País/Região como assunto:
America do sul
/
Brasil
Idioma:
En
Ano de publicação:
2019
Tipo de documento:
Article