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@ARTICLE{Okafor:303971,
      author       = {E. O. Okafor and M. Bella-Omunagbe and T. Elugbadebo and T.
                      M. Dokunmu and E. F. Adebiyi$^*$},
      title        = {{T}argeting invasion-associated proteins {P}f{SUB}2 and
                      {P}f{TRAMP} in {P}lasmodium falciparum: identification of
                      potential inhibitors via molecular docking.},
      journal      = {BMC infectious diseases},
      volume       = {25},
      number       = {1},
      issn         = {1471-2334},
      address      = {London},
      publisher    = {BioMed Central},
      reportid     = {DKFZ-2025-01740},
      pages        = {1038},
      year         = {2025},
      note         = {#LA:B330#},
      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.},
      keywords     = {Plasmodium falciparum: physiology / Membrane Proteins:
                      antagonists $\&$ inhibitors / Membrane Proteins: chemistry /
                      Protozoan Proteins: antagonists $\&$ inhibitors / Protozoan
                      Proteins: chemistry / Subtilisins: antagonists $\&$
                      inhibitors / Subtilisins: chemistry / Molecular Docking
                      Simulation / Models, Chemical / Molecular Targeted Therapy /
                      Pharmacokinetics / Malaria, Falciparum: drug therapy /
                      Antimalarials: chemistry / Antimalarials: isolation $\&$
                      purification / Antimalarials: pharmacokinetics /
                      Antimalarials: pharmacology / Plasmodium falciparum (Other)
                      / Malaria (Other) / Molecular Docking (Other) /
                      Subtilisin-like protease 2 (Other) / Thrombospondin-related
                      apical merozoite protein (Other) / PTRAMP protein,
                      Plasmodium (NLM Chemicals) / Membrane Proteins (NLM
                      Chemicals) / Protozoan Proteins (NLM Chemicals) / sub-2
                      protein, Plasmodium falciparum (NLM Chemicals) / Subtilisins
                      (NLM Chemicals) / Antimalarials (NLM Chemicals)},
      cin          = {B330},
      ddc          = {610},
      cid          = {I:(DE-He78)B330-20160331},
      pnm          = {312 - Funktionelle und strukturelle Genomforschung
                      (POF4-312)},
      pid          = {G:(DE-HGF)POF4-312},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:40830840},
      pmc          = {pmc:PMC12366235},
      doi          = {10.1186/s12879-025-11380-w},
      url          = {https://inrepo02.dkfz.de/record/303971},
}