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TitleIdentification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells
Author(s)Pereira, Ana Cláudia Santos
Pina, André F.
Sousa, Diana Andrade
Ferreira, Débora Carina Gonçalves Abreu
Cátia S. Pereira
Rodrigues, Joana Lúcia Lima Correia
Melo, Luís Daniel Rodrigues
Sales, M. G. F.
Sousa, Sérgio F.
Rodrigues, L. R.
Issue date17-Mar-2022
PublisherRoyal Society of Chemistry
JournalMolecular Systems Design & Engineering
CitationPereira, A. C., Pina, A. F., Sousa, D., Ferreira, D., Santos-Pereira, C., Rodrigues, J. L., . . . Rodrigues, L. R. (2022). Identification of novel aptamers targeting cathepsin B-overexpressing prostate cancer cells. [10.1039/D2ME00022A]. Molecular Systems Design & Engineering, 7(6), 637-650. doi: 10.1039/d2me00022a
Abstract(s)Increased levels of cathepsin B (CatB), a cysteine protease, have been associated with different types of tumors, including prostate cancer. Hence, the identification of novel targeting ligands homing CatB may be a promising approach for the development of CatB-targeted therapies. In this work, a methodology called systematic evolution of ligands by EXponential enrichment (SELEX) was used to generate and isolate new aptamers targeting CatB. After 8 rounds of selection, the pool was sequenced, and the 10 most prevalent sequences, along with their corresponding reverse complementary sequences, were further analyzed. In order to assess the binding affinity of the aptamers towards the CatB, bioinformatics tools were used. After generating the 3D structures for each aptamer, the HADDOCK software was used for the docking studies between them and CatB. Molecular dynamics simulations and free binding energy calculations by molecular mechanics-generalized born surface area (MM-GBSA) allowed selection of a new aptamer with potential to target CatB. Cell binding assays against the PC-3 prostate cancer cell line confirmed the in silico predictions, further validating the newly discovered aptamer as a promising targeting ligand for CatB-overexpressing cancer cells.
DescriptionSupplementary files:
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Appears in Collections:CEB - Publicações em Revistas/Séries Internacionais / Publications in International Journals/Series

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