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PlasmoDocking: A User-Friendly Open-Source Web Tool for Virtual Screening Targeting Plasmodium falciparum Enzymes.

Fernando Loza Guariero1,2, Eduardo Pantoja de Macedo1,3, Elise Bittencourt de Laia4

  • 1Laboratório de Bioinformática e Química Medicinal, Fundação Oswaldo Cruz Rondônia (LABIOQUIM-Fiocruz-RO), Porto Velho, Rondônia, Brazil.

Journal of Computational Chemistry
|September 4, 2025
PubMed
Summary

Plasmodocking simplifies drug discovery for malaria by automating molecular docking simulations. This web platform enables researchers to screen compounds against multiple Plasmodium falciparum targets, accelerating the identification of new therapeutic agents.

Keywords:
Plasmodium falciparumAutodockGPUdockingmulti‐targetweb‐based tool

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Area of Science:

  • Computational chemistry
  • Parasitology
  • Drug discovery

Background:

  • Molecular docking is crucial for identifying antimalarial compounds.
  • Existing tools like AutodockGPU have usability and complexity barriers for non-specialized users.
  • Multi-target screening requires intricate receptor preparation.

Purpose of the Study:

  • To develop an automated, user-friendly web platform for molecular docking simulations.
  • To facilitate multi-target screening against Plasmodium falciparum.
  • To accelerate the discovery of novel therapeutic compounds for malaria.

Main Methods:

  • Developed Plasmodocking, a web-based platform using Python and Next.js.
  • Automated AutodockGPU screening of molecular structures (.sdf format).
  • Integrated 38 pre-configured Plasmodium falciparum targets for docking simulations.

Main Results:

  • Plasmodocking enables automated, simultaneous multi-target docking.
  • Users can submit up to 10 molecular structures for screening.
  • Facilitates systematic comparison of binding energies with co-crystallized ligands.

Conclusions:

  • Plasmodocking significantly lowers the barrier for non-specialized users in malaria drug discovery.
  • The platform accelerates the identification of potential antimalarial drugs through efficient multi-target screening.
  • An open-source platform is provided to foster further research and development.