Journal Article DKFZ-2025-01740

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Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking.

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2025
BioMed Central London

BMC infectious diseases 25(1), 1038 () [10.1186/s12879-025-11380-w]
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Abstract: Plasmodium falciparum subtilisin-like protease 2 (PfSUB2) is responsible for processing Plasmodium falciparum thrombospondin-related apical merozoite protein (PfTRAMP). These proteins are essential for asexual blood stage growth and RBC invasion and have, therefore, been identified as potential drug targets. This study predicted the three-dimensional structure of PfSUB2 and PfTRAMP and identified potential inhibitors using molecular docking methods. Five hundred nineteen compounds were docked against both proteins with AutoDock Vina in PyRx. Compounds 139,974,934 and 154,414,021 exhibited better binding affinities when compared to the standard inhibitors, PMSF, which highlights them as suitable inhibitors and potential antimalarials targeting PfTRAMP and PfSUB2. It also highlights 155,204,487 as a compound with dual antimalarial target potential, exhibiting a better binding affinity to PfTRAMP and PfSUB2. The study recommends 139,974,934, 154,414,021, and 155,204,487 as possible compounds for antimalarial drug development.

Keyword(s): Plasmodium falciparum: physiology (MeSH) ; Membrane Proteins: antagonists & inhibitors (MeSH) ; Membrane Proteins: chemistry (MeSH) ; Protozoan Proteins: antagonists & inhibitors (MeSH) ; Protozoan Proteins: chemistry (MeSH) ; Subtilisins: antagonists & inhibitors (MeSH) ; Subtilisins: chemistry (MeSH) ; Molecular Docking Simulation (MeSH) ; Models, Chemical (MeSH) ; Molecular Targeted Therapy (MeSH) ; Pharmacokinetics (MeSH) ; Malaria, Falciparum: drug therapy (MeSH) ; Antimalarials: chemistry (MeSH) ; Antimalarials: isolation & purification (MeSH) ; Antimalarials: pharmacokinetics (MeSH) ; Antimalarials: pharmacology (MeSH) ; Plasmodium falciparum ; Malaria ; Molecular Docking ; Subtilisin-like protease 2 ; Thrombospondin-related apical merozoite protein ; PTRAMP protein, Plasmodium ; Membrane Proteins ; Protozoan Proteins ; sub-2 protein, Plasmodium falciparum ; Subtilisins ; Antimalarials

Classification:

Note: #LA:B330#

Contributing Institute(s):
  1. Angewandte Bioinformatik (B330)
Research Program(s):
  1. 312 - Funktionelle und strukturelle Genomforschung (POF4-312) (POF4-312)

Appears in the scientific report 2025
Database coverage:
Medline ; DOAJ ; Article Processing Charges ; Clarivate Analytics Master Journal List ; DOAJ Seal ; Ebsco Academic Search ; Essential Science Indicators ; Fees ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection
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 Record created 2025-08-22, last modified 2025-08-23


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