Molecular Docking Characterizes Substrate-Binding Sites and Efflux Modulation Mechanisms within P‑Glycoprotein von Ferreira, Ricardo J, Ferreira, Maria-José U, dos Santos, Daniel J. V. A

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Insights on P-Glycoprotein’s Efflux Mechanism Obtained by Molecular Dynamics Simulations von Ferreira, Ricardo J, Ferreira, Maria-José U, dos Santos, Daniel J. V. A

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Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies von Ferreira, Ricardo J., Bonito, Cátia A., Cordeiro, M. Natália D. S., Ferreira, Maria-José U., dos Santos, Daniel J. V. A.

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Extraction optimization and reactivity of 7α-acetoxy-6β-hydroxyroyleanone and ability of its derivatives to modulate PKC isoforms von Isca, Vera M. S., Bangay, Gabrielle, Princiotto, Salvatore, Saraíva, Lucília, dos Santos, Daniel J. V. A., García-Sosa, Alfonso T., Rijo, Patrícia

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A tryptophanol-derived oxazolopiperidone lactam is cytotoxic against tumors via inhibition of p53 interaction with murine double minute proteins von Soares, Joana, Raimundo, Liliana, Pereira, Nuno A.L., dos Santos, Daniel J.V.A., Pérez, Maria, Queiroz, Glória, Leão, Mariana, Santos, Maria M.M., Saraiva, Lucília

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Activity to Breast Cancer Cell Lines of Different Malignancy and Predicted Interaction with Protein Kinase C Isoforms of Royleanones von Isca, Vera M S, Sencanski, Milan, Filipovic, Nenad, Dos Santos, Daniel J V A, Čipak Gašparović, Ana, Saraíva, Lucília, Afonso, Carlos A M, Rijo, Patrícia, García-Sosa, Alfonso T

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Combining 1,3‐Ditriazolylbenzene and Quinoline to Discover a New G‐Quadruplex‐Interactive Small Molecule Active against Cancer Stem‐Like Cells von Mendes, Eduarda, Cadoni, Enrico, Carneiro, Filipa, Afonso, Marta B., Brito, Hugo, Lavrado, João, dos Santos, Daniel J. V. A., Vítor, Jorge B., Neidle, Stephen, Rodrigues, Cecília M. P., Paulo, Alexandra

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Exploring the Monoterpene Indole Alkaloid Scaffold for Reversing P-Glycoprotein-Mediated Multidrug Resistance in Cancer von Cardoso, David, Szemerédi, Nikoletta, Spengler, Gabriella, Mulhovo, Silva, dos Santos, Daniel, Ferreira, Maria-José

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Interfacial Excess Free Energies of Solid-Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration von Leroy, Frédéric, dos Santos, Daniel J. V. A., Müller-Plathe, Florian

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Synthesis, G-Quadruplex Stabilisation, Docking Studies, and Effect on Cancer Cells of Indolo[3,2-b]quinolines with One, Two, or Three Basic Side Chains von Lavrado, João, Borralho, Pedro M., Ohnmacht, Stephan A., Castro, Rui E., Rodrigues, Cecília M. P., Moreira, Rui, Santos, Daniel J. V. A. dos, Neidle, Stephen, Paulo, Alexandra

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Indolo[3,2-c]quinoline G-Quadruplex Stabilizers: a Structural Analysis of Binding to the Human Telomeric G-Quadruplex von Lavrado, João, Ohnmacht, Stephan A., Correia, Isabel, Leitão, Clara, Pisco, Sílvia, Gunaratnam, Mekala, Moreira, Rui, Neidle, Stephen, Santos, Daniel J. V. A. dos, Paulo, Alexandra

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Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers von Ferreira, Ricardo J, Kincses, Annamária, Gajdács, Márió, Spengler, Gabriella, dos Santos, Daniel J. V. A, Molnár, Joseph, Ferreira, Maria-José U

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Enhancing Macrocyclic Diterpenes as Multidrug-Resistance Reversers: Structure–Activity Studies on Jolkinol D Derivatives von Reis, Mariana, Ferreira, Ricardo J, Santos, Maria M. M, dos Santos, Daniel J. V. A, Molnár, Joseph, Ferreira, Maria-José U

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Molecular Dynamics Study of the Gold/Ionic Liquids Interface von Ferreira, Elisabete S. C, Pereira, Carlos M, Cordeiro, M. Natália D. S, dos Santos, Daniel J. V. A

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Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity von Bonito, Cátia A., Ferreira, Ricardo J., Ferreira, Maria-José. U., Gillet, Jean-Pierre, Cordeiro, M. Natália D. S., dos Santos, Daniel J. V. A.

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Urolithin B: Two-way attack on IAPP proteotoxicity with implications for diabetes von Raimundo, Ana F, Ferreira, Sofia, Pobre, Vânia, Lopes-da-Silva, Mafalda, Brito, José A, Dos Santos, Daniel J V A, Saraiva, Nuno, Dos Santos, Cláudia N, Menezes, Regina

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Oxazoloisoindolinones with in vitro antitumor activity selectively activate a p53-pathway through potential inhibition of the p53–MDM2 interaction von Soares, Joana, Pereira, Nuno A.L., Monteiro, Ângelo, Leão, Mariana, Bessa, Cláudia, dos Santos, Daniel J.V.A., Raimundo, Liliana, Queiroz, Glória, Bisio, Alessandra, Inga, Alberto, Pereira, Clara, Santos, Maria M.M., Saraiva, Lucília

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Molecular Docking Studies of Royleanone Diterpenoids from Plectranthus spp. as P‑Glycoprotein Inhibitors von Isca, Vera M. S, Ferreira, Ricardo J, Garcia, Catarina, Monteiro, Carlos M, Dinic, Jelena, Holmstedt, Suvi, André, Vânia, Pesic, Milica, dos Santos, Daniel J. V. A, Candeias, Nuno R, Afonso, Carlos A. M, Rijo, Patrícia

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Toward a Better Pharmacophore Description of P-Glycoprotein Modulators, Based on Macrocyclic Diterpenes from Euphorbia Species von Ferreira, Ricardo J, dos Santos, Daniel J. V. A, Ferreira, Maria-José U, Guedes, Rita C

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Do Drugs Have Access to the P‑Glycoprotein Drug-Binding Pocket through Gates? von Ferreira, Ricardo J, Ferreira, Maria-José U, dos Santos, Daniel J. V. A

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