TY  - JOUR
AU  - Okafor, Esther O
AU  - Bella-Omunagbe, Mercy
AU  - Elugbadebo, Temitope
AU  - Dokunmu, Titilope M
AU  - Adebiyi, Ezekiel Femi
TI  - Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking.
JO  - BMC infectious diseases
VL  - 25
IS  - 1
SN  - 1471-2334
CY  - London
PB  - BioMed Central
M1  - DKFZ-2025-01740
SP  - 1038
PY  - 2025
N1  - #LA:B330#
AB  - 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.
KW  - Plasmodium falciparum: physiology
KW  - Membrane Proteins: antagonists & inhibitors
KW  - Membrane Proteins: chemistry
KW  - Protozoan Proteins: antagonists & inhibitors
KW  - Protozoan Proteins: chemistry
KW  - Subtilisins: antagonists & inhibitors
KW  - Subtilisins: chemistry
KW  - Molecular Docking Simulation
KW  - Models, Chemical
KW  - Molecular Targeted Therapy
KW  - Pharmacokinetics
KW  - Malaria, Falciparum: drug therapy
KW  - Antimalarials: chemistry
KW  - Antimalarials: isolation & purification
KW  - Antimalarials: pharmacokinetics
KW  - Antimalarials: pharmacology
KW  - Plasmodium falciparum (Other)
KW  - Malaria (Other)
KW  - Molecular Docking (Other)
KW  - Subtilisin-like protease 2 (Other)
KW  - Thrombospondin-related apical merozoite protein (Other)
KW  - PTRAMP protein, Plasmodium (NLM Chemicals)
KW  - Membrane Proteins (NLM Chemicals)
KW  - Protozoan Proteins (NLM Chemicals)
KW  - sub-2 protein, Plasmodium falciparum (NLM Chemicals)
KW  - Subtilisins (NLM Chemicals)
KW  - Antimalarials (NLM Chemicals)
LB  - PUB:(DE-HGF)16
C6  - pmid:40830840
C2  - pmc:PMC12366235
DO  - DOI:10.1186/s12879-025-11380-w
UR  - https://inrepo02.dkfz.de/record/303971
ER  -