| Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332 M Pavan, G Bolcato, D Bassani, M Sturlese, S Moro Journal of Enzyme Inhibition and Medicinal Chemistry 36 (1), 1645-1649, 2021 | 74 | 2021 |
| SARS-CoV-2 3CLpro mutations selected in a VSV-based system confer resistance to nirmatrelvir, ensitrelvir, and GC376 E Heilmann, F Costacurta, SA Moghadasi, C Ye, M Pavan, D Bassani, ... Science translational medicine 15 (678), eabq7360, 2022 | 73 | 2022 |
| Past, present, and future perspectives on computer-aided drug design methodologies D Bassani, S Moro Molecules 28 (9), 3906, 2023 | 31 | 2023 |
| Discovery of the 3-amino-1, 2, 4-triazine-based library as selective PDK1 inhibitors with therapeutic potential in highly aggressive pancreatic ductal adenocarcinoma D Carbone, M De Franco, C Pecoraro, D Bassani, M Pavan, S Cascioferro, ... International Journal of Molecular Sciences 24 (4), 3679, 2023 | 26 | 2023 |
| 1, 2, 4-Amino-triazine derivatives as pyruvate dehydrogenase kinase inhibitors: Synthesis and pharmacological evaluation C Pecoraro, M De Franco, D Carbone, D Bassani, M Pavan, S Cascioferro, ... European Journal of Medicinal Chemistry 249, 115134, 2023 | 25 | 2023 |
| Qualitative estimation of protein–ligand complex stability through thermal titration molecular dynamics simulations M Pavan, S Menin, D Bassani, M Sturlese, S Moro Journal of Chemical Information and Modeling 62 (22), 5715-5728, 2022 | 22 | 2022 |
| From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19? M Pavan, D Bassani, M Sturlese, S Moro Journal of Enzyme Inhibition and Medicinal Chemistry 37 (1), 1704-1714, 2022 | 21 | 2022 |
| Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease Mpro D Bassani, M Pavan, G Bolcato, M Sturlese, S Moro Pharmaceuticals 15 (2), 180, 2022 | 20 | 2022 |
| A computational workflow for the identification of novel fragments acting as inhibitors of the activity of protein kinase CK1δ G Bolcato, E Cescon, M Pavan, M Bissaro, D Bassani, S Federico, ... International Journal of Molecular Sciences 22 (18), 9741, 2021 | 18 | 2021 |
| Implementing a scoring function based on interaction fingerprint for Autogrow4: Protein Kinase CK1δ as a case study M Pavan, S Menin, D Bassani, M Sturlese, S Moro Frontiers in Molecular Biosciences 9, 909499, 2022 | 17 | 2022 |
| In silico evaluation of the interaction between ACE2 and SARS-CoV-2 Spike protein in a hyperglycemic environment G Sartore, D Bassani, E Ragazzi, P Traldi, A Lapolla, S Moro Scientific Reports 11 (1), 22860, 2021 | 17 | 2021 |
| Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 Mpro by Using Supervised Molecular Dynamics (SuMD) Simulations M Bissaro, G Bolcato, M Pavan, D Bassani, M Sturlese, S Moro ChemMedChem 16 (13), 2075-2081, 2021 | 16 | 2021 |
| Ribose and non-ribose A2A adenosine receptor agonists: do they share the same receptor recognition mechanism? G Bolcato, M Pavan, D Bassani, M Sturlese, S Moro Biomedicines 10 (2), 515, 2022 | 14 | 2022 |
| Omicron Variant of SARS-CoV-2 Virus: In Silico Evaluation of the Possible Impact on People Affected by Diabetes Mellitus D Bassani, E Ragazzi, A Lapolla, G Sartore, S Moro Frontiers in Endocrinology 13, 847993, 2022 | 11 | 2022 |
| Structural manipulations of marine natural products inspire a new library of 3-amino-1, 2, 4-triazine PDK inhibitors endowed with antitumor activity in pancreatic ductal … D Carbone, M De Franco, C Pecoraro, D Bassani, M Pavan, S Cascioferro, ... Marine Drugs 21 (5), 288, 2023 | 10 | 2023 |
| Investigating RNA–protein recognition mechanisms through supervised molecular dynamics (SuMD) simulations M Pavan, D Bassani, M Sturlese, S Moro NAR Genomics and Bioinformatics 4 (4), lqac088, 2022 | 8 | 2022 |
| Computational strategies to identify new drug candidates against neuroinflammation M Pavan, D Bassani, G Bolcato, M Bissaro, M Sturlese, S Moro Current Medicinal Chemistry 29 (27), 4756-4775, 2022 | 8 | 2022 |
| Sodium or not sodium: Should its presence affect the accuracy of pose prediction in docking GPCR antagonists? D Bassani, M Pavan, M Sturlese, S Moro Pharmaceuticals 15 (3), 346, 2022 | 8 | 2022 |
| “Dual Anta-Inhibitors” of the A2A Adenosine Receptor and Casein Kinase CK1delta: Synthesis, Biological Evaluation, and Molecular Modeling Studies A Spinaci, M Buccioni, D Catarzi, C Cui, V Colotta, D Dal Ben, E Cescon, ... Pharmaceuticals 16 (2), 167, 2023 | 6 | 2023 |
| SARS-CoV-2 3CL (pro) mutations selected in a VSV-based system confer resistance to nirmatrelvir, ensitrelvir, and GC376. Sci. Transl. Med. 15, eabq7360 E Heilmann, F Costacurta, SA Moghadasi, C Ye, M Pavan, D Bassani, ... | 6 | 2022 |
