Sfoglia per Autore
Computational Strategies to Identify New Drug Candidates against Neuroinflammation
2022 Pavan, Matteo; Bassani, Davide; Bolcato, Giovanni; Bissaro, Maicol; Sturlese, Mattia; Moro, Stefano
Shedding Light on the Molecular Recognition of Sub-Kilodalton Macrocyclic Peptides on Thrombin by Supervised Molecular Dynamics
2021 Hassankalhori, Mahdi; Bolcato, Giovanni; Bissaro, Maicol; Sturlese, Mattia; Moro, Stefano
On The Mechanism Of Tumor Cell Entry Of Aloe-Emodin, A Natural Compound Endowed With Anticancer Activity
2021 Pecere, Teresa; Ponterio, Eleonora; DI IORIO, MARIO VINCENZO; Carli, MODESTO OTTAVIANO; Fassan, Matteo; Santoro, Luisa; Bissaro, Maicol; Bernabe', Giulia; Moro, Stefano; Castagliuolo, Ignazio; Palu', Giorgio
Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems
2021 Grieco, I.; Bissaro, M.; Tiz, D. B.; Perez, D. I.; Perez, C.; Martinez, A.; Redenti, S.; Mariotto, E.; Bortolozzi, R.; Viola, G.; Cozza, G.; Spalluto, G.; Moro, S.; Federico, S.
HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR
2021 Ferrari, Francesca; Bissaro, Maicol; Fabbian, Simone; De Almeida Roger, Jessica; Mammi, Stefano; Moro, Stefano; Bellanda, Massimo; Sturlese, Mattia
A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1 delta
2021 Bolcato, Giovanni; Cescon, Eleonora; Pavan, Matteo; Bissaro, Maicol; Bassani, Davide; Federico, Stephanie; Spalluto, Giampiero; Sturlese, Mattia; Moro, Stefano
Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 M pro by Using Supervised Molecular Dynamics (SuMD) Simulations
2021 Bissaro, Maicol; Bolcato, Giovanni; Pavan, Matteo; Bassani, Davide; Sturlese, Mattia; Moro, Stefano
Comparing fragment binding posesprediction using HSP90 as a key study: When bound water makes the difference
2020 Bolcato, G.; Bissaro, M.; Sturlese, M.; Moro, S.
New insights into key determinants for adenosine 1 receptor antagonists selectivity using supervised molecular dynamics simulations
2020 Bolcato, G.; Bissaro, M.; Deganutti, G.; Sturlese, M.; Moro, S.
Exploring the RNA-Recognition Mechanism Using Supervised Molecular Dynamics (SuMD) Simulations: Toward a Rational Design for Ribonucleic-Targeting Molecules?
2020 Bissaro, M.; Sturlese, M.; Moro, S.
Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δinhibitors
2020 Cescon, E.; Bolcato, G.; Federico, Stephanie; Bissaro, M.; Valentini, A.; Ferlin, M. G.; Spalluto, G.; Sturlese, M.; Moro, S.
The rise of molecular simulations in fragment-based drug design (FBDD): an overview
2020 Bissaro, M.; Sturlese, M.; Moro, S.
Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir
2020 Bolcato, G.; Bissaro, M.; Pavan, M.; Sturlese, M.; Moro, S.
Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach
2019 Palazzotti, Deborah; Bissaro, Maicol; Bolcato, Giovanni; Astolfi, Andrea; Felicetti, Tommaso; Sabatini, Stefano; Sturlese, Mattia; Cecchetti, Violetta; Barreca, Maria Letizia; Moro, Stefano
Rethinking to riluzole mechanism of action: the molecular link among protein kinase CK1δ activity, TDP-43 phosphorylation, and amyotrophic lateral sclerosis pharmacological treatment
2019 Bissaro, M.; Moro, S.
A Triazolotriazine-Based Dual GSK-3β/CK-1δ Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition
2019 Redenti, S.; Marcovich, I.; DE VITA, Tiziana; Perez, C.; De Zorzi, R.; Demitri, N.; Perez, D. I.; Bottegoni, Giovanni; Bisignano, P.; Bissaro, M.; Moro, S.; Martinez, A.; Storici, P.; Spalluto, G.; Cavalli, Alessandro; Federico, S.
Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations
2019 Bissaro, Maicol; Bolcato, Giovanni; Deganutti, Giuseppe; Sturlese, Mattia; Moro, Stefano
Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database
2019 Bolcato, Giovanni; Cuzzolin, Alberto; Bissaro, Maicol; Moro, Stefano; Sturlese, Mattia
Targeting Protein Kinase CK1δ with Riluzole: Could It Be One of the Possible Missing Bricks to Interpret Its Effect in the Treatment of ALS from a Molecular Point of View?
2018 Bissaro, Maicol; Federico, Stephanie; Salmaso, Veronica; Sturlese, Mattia; Spalluto, Giampiero; Moro, Stefano
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