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Inception: the 3D-BioInfo-PT project is born, partially as a re-branding under Biodata.pt of the community involved in the EJIBCE meetings – Encontros de Jovens Investigadores em Biologia Computacional Estrutural. Materialization: Planned roadmap presented and debated at the Biodata.pt Technical Meeting. Teaching: the first 3D-BioInfo-PT workshop takes place at ITQB NOVA. It is an event with 35 participants (out of 62 applicants) hailing from 7 different institutions. Main support from the Oeiras Valley initiative and Wallfuture Lda. Continuity: maintain the 3D Biotalks seminar cycle and expand its reach. Networking: maintain the EJIBCE tradition of the annual meeting. Organize a satellite workshop. Collaboration: bring together the 3D-BioInfo-PT coordinating groups to write a perspective article on computational structural research in Portugal., https://3d-bioinfo-pt.github.io/

The eugenol derivative, ethyl 4-(2-methoxy-4-(oxiran-2-ylmethyl)phenoxy)butanoate 1, with promising insecticidal capability was encapsulated in liposomal formulations of egg-phosphatidylcholine/cholesterol (Egg-PC:Ch) 70:30 and of 100% dioleoylphosphatidylglycerol (DOPG). Compound-loaded Egg-PC:Ch liposomes exhibit small hydrodynamic diameters (below 100 nm), high encapsulation efficiency (88.8% ± 2.7%), higher stability and a more efficient compound release, being chosen for assays in Sf9 insect cells. Compound 1 elicited a loss of cell viability up to 80% after 72h of incubation. Relevantly, encapsulation maintained the toxicity of compound 1 towards insect cells, while it lowered toxicity towards human cells, thus showing the selectivity of the system. Structure based inverted virtual screening was used to predict the most likely targets and molecular dynamics simulations and free energy calculations were used to demonstrate that this molecule can form a stable complex with insect odorant binding proteins and/or acetylcholinesterase.

Supplementary files: https://www.rsc.org/suppdata/d2/me/d2me00022a/d2me00022a1.pdf, 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., This study was supported by the Portuguese Foundation for Science and Technology (FCT) under the scope of the strategic funding of UIDB/04469/2020 unit, the project UIDP/04378/2020 and UIDB/04378/2020 of the Research Unit on Applied Molecular Biosciences – UCIBIO, and the project LA/P/0140/2020 of the Associate Laboratory Institute for Health and Bioeconomy – i4HB. Part of this work was produced with the support of INCD funded by FCT and FEDER under the project 01/SAICT/2016 no. 022153. Débora Ferreira (DF) and Ana Claudia Pereira (ACP) are the recipient of fellowships supported by a doctoral advanced training (call NORTE-69-2015-15) funded by the European Social Fund under the scope of Norte2020 – Programa Operacional Regional do Norte. André F. Pina acknowledges FCT for his Ph.D grant SFRH/BD/136594/2018. Diana A. Sousa acknowledges FCT for her grant PD/BD/139083/2018. Cátia Santos-Pereira acknowledges the Ph.D. fellowship (PD/BD/128032/2016) funded by FCT under the scope of the doctoral program in Applied and Environmental Microbiology (DP_AEM). Sérgio F. Sousa acknowledges FCT for funding through program 2020.01423.CEECIND., info:eu-repo/semantics/publishedVersion