Brazilian malaria molecular targets (BraMMT): selected receptors for virtual high-throughput screening experiments

Memórias do Instituto Oswaldo Cruz
Renata Rachide NunesAlex Gutterres Taranto

Abstract

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. In this context, Brazilian malaria molecular targets (BraMMT) was generated to execute vHTS experiments on selected molecular targets of Plasmodium falciparum. In this study, 35 molecular targets of P. falciparum were built and evaluated against known antimalarial compounds. 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. 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...Continue Reading

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Citations

May 16, 2020·Frontiers in Chemistry·Eduardo Habib Bechelane MaiaAlex Gutterres Taranto
Sep 20, 2020·Pharmaceutics·Lucreţia UdrescuMihai Udrescu
Feb 2, 2021·The Journal of Venomous Animals and Toxins Including Tropical Diseases·Felipe Finger BanfiBruno Antonio Marinho Sanchez
May 1, 2021·International Journal of Molecular Sciences·Mootaz M SalmanRichard Wade-Martins
Apr 8, 2020·ACS Omega·Eduardo H B MaiaAlex G Taranto

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Methods Mentioned

BETA
enzyme-linked immunosorbent assay
ELISA
chemical treatment

Software Mentioned

BLAST
vHTS
MolAr
PlasmoDB
MarvinSketch
BraMMT
SPSS Statistics
PROPKA
Discovery Visualizer
OCTOPUS

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Antimalarial Agents (ASM)

Antimalarial agents, also known as antimalarials, are designed to prevent or cure malaria. Discover the latest research on antimalarial agents here.

Antimalarial Agents

Antimalarial agents, also known as antimalarials, are designed to prevent or cure malaria. Discover the latest research on antimalarial agents here.

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