Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking
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 poten...
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BMC
2025-08-01
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| Series: | BMC Infectious Diseases |
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| Online Access: | https://doi.org/10.1186/s12879-025-11380-w |
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| author | Esther. O. Okafor Mercy Bella-Omunagbe Temitope Elugbadebo Titilope M. Dokunmu Ezekiel Adebiyi |
| author_facet | Esther. O. Okafor Mercy Bella-Omunagbe Temitope Elugbadebo Titilope M. Dokunmu Ezekiel Adebiyi |
| author_sort | Esther. O. Okafor |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-bd2a1418f664459093224ddc0fe4f690 |
| institution | Kabale University |
| issn | 1471-2334 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Infectious Diseases |
| spelling | doaj-art-bd2a1418f664459093224ddc0fe4f6902025-08-24T11:10:17ZengBMCBMC Infectious Diseases1471-23342025-08-0125111710.1186/s12879-025-11380-wTargeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular dockingEsther. O. Okafor0Mercy Bella-Omunagbe1Temitope Elugbadebo2Titilope M. Dokunmu3Ezekiel Adebiyi4Covenant University Bioinformatics Research (CUBRe), Covenant UniversityDepartment of Biochemistry, Covenant UniversityDepartment of Biochemistry, Covenant UniversityCovenant University Bioinformatics Research (CUBRe), Covenant UniversityDivision of Applied Bioinformatics, German Cancer Research Center (DKFZ)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.https://doi.org/10.1186/s12879-025-11380-wMalariaSubtilisin-like protease 2Thrombospondin-related apical merozoite proteinPlasmodium falciparumMolecular Docking |
| spellingShingle | Esther. O. Okafor Mercy Bella-Omunagbe Temitope Elugbadebo Titilope M. Dokunmu Ezekiel Adebiyi Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking BMC Infectious Diseases Malaria Subtilisin-like protease 2 Thrombospondin-related apical merozoite protein Plasmodium falciparum Molecular Docking |
| title | Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking |
| title_full | Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking |
| title_fullStr | Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking |
| title_full_unstemmed | Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking |
| title_short | Targeting invasion-associated proteins PfSUB2 and PfTRAMP in Plasmodium falciparum: identification of potential inhibitors via molecular docking |
| title_sort | targeting invasion associated proteins pfsub2 and pftramp in plasmodium falciparum identification of potential inhibitors via molecular docking |
| topic | Malaria Subtilisin-like protease 2 Thrombospondin-related apical merozoite protein Plasmodium falciparum Molecular Docking |
| url | https://doi.org/10.1186/s12879-025-11380-w |
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