Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A
Juárez-Jiménez, Jordi, Gupta, Arun A, Karunanithy, Gogulan, Mey, Antonia S. J. S, Georgiou, Charis, Ioannidis, Harris, De Simone, Alessio, Barlow, Paul N, Hulme, Alison N, Walkinshaw, Malcolm D, Baldwin, Andrew J, Michel, Julien
Published in Chemical science (Cambridge) (14.03.2020)
Published in Chemical science (Cambridge) (14.03.2020)
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Journal Article
Multi-target dopamine D3 receptor modulators: Actionable knowledge for drug design from molecular dynamics and machine learning
Ferraro, Mariarosaria, Decherchi, Sergio, De Simone, Alessio, Recanatini, Maurizio, Cavalli, Andrea, Bottegoni, Giovanni
Published in European journal of medicinal chemistry (15.02.2020)
Published in European journal of medicinal chemistry (15.02.2020)
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Journal Article
Design, Synthesis, Structure–Activity Relationship Studies, and Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR) Modeling of a Series of O‑Biphenyl Carbamates as Dual Modulators of Dopamine D3 Receptor and Fatty Acid Amide Hydrolase
De Simone, Alessio, Russo, Debora, Ruda, Gian Filippo, Micoli, Alessandra, Ferraro, Mariarosaria, Di Martino, Rita Maria Concetta, Ottonello, Giuliana, Summa, Maria, Armirotti, Andrea, Bandiera, Tiziano, Cavalli, Andrea, Bottegoni, Giovanni
Published in Journal of medicinal chemistry (23.03.2017)
Published in Journal of medicinal chemistry (23.03.2017)
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Journal Article
Applying a multitarget rational drug design strategy: the first set of modulators with potent and balanced activity toward dopamine D3 receptor and fatty acid amide hydrolase
De Simone, Alessio, Ruda, Gian Filippo, Albani, Clara, Tarozzo, Glauco, Bandiera, Tiziano, Piomelli, Daniele, Cavalli, Andrea, Bottegoni, Giovanni
Published in Chemical communications (Cambridge, England) (18.05.2014)
Published in Chemical communications (Cambridge, England) (18.05.2014)
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Journal Article
A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors
De Simone, Alessio, Georgiou, Charis, Ioannidis, Harris, Gupta, Arun A., Juarez-Jimenez, Jordi, Doughty-Shenton, Dahlia, Blackburn, Elizabeth A., Wear, Martin A., Richards, Jonathan P., Barlow, Paul N., Carragher, Neil, Walkinshaw, Malcolm D., Hulme, Alison N., Michel, Julien
Published in Chemical science (Cambridge) (14.01.2019)
Published in Chemical science (Cambridge) (14.01.2019)
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Journal Article
Multitarget Compounds for Bipolar Disorder: From Rational Design to Preliminary Pharmacokinetic Evaluation
Di Martino, Rita Maria Concetta, Bottegoni, Giovanni, Seghetti, Francesca, Russo, Debora, Penna, Ilaria, De Simone, Alessio, Ottonello, Giuliana, Mandrup Bertozzi, Sine, Armirotti, Andrea, Bandiera, Tiziano, Belluti, Federica, Cavalli, Andrea
Published in ChemMedChem (04.06.2020)
Published in ChemMedChem (04.06.2020)
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Journal Article
N-Hydroxyindole-based inhibitors of lactate dehydrogenase against cancer cell proliferation
Granchi, Carlotta, Roy, Sarabindu, De Simone, Alessio, Salvetti, Irene, Tuccinardi, Tiziano, Martinelli, Adriano, Macchia, Marco, Lanza, Mario, Betti, Laura, Giannaccini, Gino, Lucacchini, Antonio, Giovannetti, Elisa, Sciarrillo, Rocco, Peters, Godefridus J., Minutolo, Filippo
Published in European journal of medicinal chemistry (01.11.2011)
Published in European journal of medicinal chemistry (01.11.2011)
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Journal Article
Historical mystery solved: a multi-analytical approach to the identification of a key marker for the historical use of brazilwood ( Caesalpinia spp.) in paintings and textiles
Peggie, David A., Kirby, Jo, Poulin, Jennifer, Genuit, Wim, Romanuka, Julija, Wills, David F., De Simone, Alessio, Hulme, Alison N.
Published in Analytical methods (01.01.2018)
Published in Analytical methods (01.01.2018)
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Journal Article
Front Cover: Multitarget Compounds for Bipolar Disorder: From Rational Design to Preliminary Pharmacokinetic Evaluation (ChemMedChem 11/2020)
Di Martino, Rita Maria Concetta, Bottegoni, Giovanni, Seghetti, Francesca, Russo, Debora, Penna, Ilaria, De Simone, Alessio, Ottonello, Giuliana, Mandrup Bertozzi, Sine, Armirotti, Andrea, Bandiera, Tiziano, Belluti, Federica, Cavalli, Andrea
Published in ChemMedChem (04.06.2020)
Published in ChemMedChem (04.06.2020)
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Journal Article
A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitorsElectronic supplementary information (ESI) available: Chemical synthesis and characterization of novel compounds. Computational, biochemical, biophysical and cellular assays protocols. The crystal structures of 2, 4, 5, 7, 8, 9, 10, 15 in complex with CypA have been deposited in the Protein Data Bank (PDB codes 6GJJ, 6GJM, 6GJY, 6GJP, 6GJI, 6GJR, 6GJL, 6GJN respectively). See DOI: 10.10
De Simone, Alessio, Georgiou, Charis, Ioannidis, Harris, Gupta, Arun A, Juárez-Jiménez, Jordi, Doughty-Shenton, Dahlia, Blackburn, Elizabeth A, Wear, Martin A, Richards, Jonathan P, Barlow, Paul N, Carragher, Neil, Walkinshaw, Malcolm D, Hulme, Alison N, Michel, Julien
Year of Publication 02.01.2019
Year of Publication 02.01.2019
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Journal Article
A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors† †Electronic supplementary information (ESI) available: Chemical synthesis and characterization of novel compounds. Computational, biochemical, biophysical and cellular assays protocols. The crystal structures of 2, 4, 5, 7, 8, 9, 10, 15 in complex with CypA have been deposited in the Protein Data Bank (PDB codes 6GJJ, 6GJM, 6GJY, 6GJP, 6GJI, 6GJR, 6GJL, 6GJN respectively). See DOI: 10
De Simone, Alessio, Georgiou, Charis, Ioannidis, Harris, Gupta, Arun A., Juárez-Jiménez, Jordi, Doughty-Shenton, Dahlia, Blackburn, Elizabeth A., Wear, Martin A., Richards, Jonathan P., Barlow, Paul N., Carragher, Neil, Walkinshaw, Malcolm D., Hulme, Alison N., Michel, Julien
Published in Chemical science (Cambridge) (23.10.2018)
Published in Chemical science (Cambridge) (23.10.2018)
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Journal Article
Historical mystery solved: a multi-analytical approach to the identification of a key marker for the historical use of brazilwood (Caesalpinia spp.) in paintings and textilesElectronic supplementary information (ESI) available: HPLC methods for synthesis; preparation of an authentic sample of 2,3,8-trihydroxyxanthone 4; LC trace for synthetic 2,3,8-trihydroxyxanthone 4 (Fig. S1); 1H and 13C NMR spectra of 2,3,8-trihydroxyxanthone 4 (Fig. S2); 1H and 13C NMR spectra of 3,8,9-trihydroxy-6H-benzo[c
Peggie, David A, Kirby, Jo, Poulin, Jennifer, Genuit, Wim, Romanuka, Julija, Wills, David F, De Simone, Alessio, Hulme, Alison N
Year of Publication 08.02.2018
Year of Publication 08.02.2018
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Journal Article
Applying a multitarget rational drug design strategy: the first set of modulators with potent and balanced activity toward dopamine D3 receptor and fatty acid amide hydrolaseElectronic supplementary information (ESI) available: Experimental procedures; characterization; spectral data for all compounds. See DOI: 10.1039/c4cc00967c
De Simone, Alessio, Ruda, Gian Filippo, Albani, Clara, Tarozzo, Glauco, Bandiera, Tiziano, Piomelli, Daniele, Cavalli, Andrea, Bottegoni, Giovanni
Year of Publication 15.04.2014
Year of Publication 15.04.2014
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Journal Article
Phenyl carbamates and their use as inhibitors of the fatty acid amide hydrolase (FAAH) enzyme and modulators of the D3 dopamine receptor (D3DR)
Bottegoni Giovanni, De Simone Alessio, Cavalli Andrea, Bandiera Tiziano, Piomelli Daniele, Ruda Gian Filippo
Year of Publication 28.11.2017
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Year of Publication 28.11.2017
Patent
Dynamic design: manipulation of millisecond timescale motions on the energy landscape of Cyclophilin A
Juarez-Jimenez, Jordi, Gupta, Arun A, Karunanithy, Gogulan, Mey, Antonia, Georgiou, Charis, Ioannidis, Charalampos, De Simone, Alessio, Barlow, Paul N, Hulme, Alison N, Walkinshaw, Malcolm D, Baldwin, Andrew J, Julien, Michel
Published in bioRxiv (17.09.2019)
Published in bioRxiv (17.09.2019)
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Paper
CARBOXY DERIVATIVES WITH ANTIINFLAMMATORY PROPERTIES
WAUGH, Thomas Michael, DE SIMONE, Alessio, FYFE, Matthew Colin Thor, COUSIN, David, COOKE, Michael Liam, AHMED, Saleh, TEOBALD, Barry John
Year of Publication 31.07.2024
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Year of Publication 31.07.2024
Patent
CARBOXY DERIVATIVES WITH ANTIINFLAMATORY PROPERTIES
WAUGH, Thomas Michael, DE SIMONE, Alessio, FYFE, Matthew Colin Thor, COUSIN, David, COOKE, Michael Liam, AHMED, Saleh, TEOBALD, Barry John
Year of Publication 13.07.2023
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Year of Publication 13.07.2023
Patent
CARBOXY DERIVATIVES WITH ANTIINFLAMMATORY PROPERTIES
WAUGH, Thomas Michael, DE SIMONE, Alessio, FYFE, Matthew Colin Thor, COUSIN, David, COOKE, Michael Liam, AHMED, Saleh, TEOBALD, Barry John
Year of Publication 02.11.2022
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Year of Publication 02.11.2022
Patent
Carboxy derivatives with antiinflammatory properties
WAUGH, Thomas Michael, DE SIMONE, Alessio, FYFE, Matthew Colin Thor, COUSIN, David, COOKE, Michael Liam, AHMED, Saleh, TEOBALD, Barry John
Year of Publication 26.05.2022
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Year of Publication 26.05.2022
Patent