Pavan M - Search Results

1

Implementing a Scoring Function Based on Interaction Fingerprint for Autogrow4: Protein Kinase CK1δ as a Case Study.

Pavan M, Menin S, Bassani D, Sturlese M, Moro S. Pavan M, et al. Front Mol Biosci. 2022 Jul 7;9:909499. doi: 10.3389/fmolb.2022.909499. eCollection 2022. Front Mol Biosci. 2022. PMID: 35874609 Free PMC article.

2

Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir.

Bolcato G, Bissaro M, Pavan M, Sturlese M, Moro S. Bolcato G, et al. Among authors: pavan m. Sci Rep. 2020 Dec 1;10(1):20927. doi: 10.1038/s41598-020-77700-z. Sci Rep. 2020. PMID: 33262359 Free PMC article.

3

Inspecting the Mechanism of Fragment Hits Binding on SARS-CoV-2 M^pro by Using Supervised Molecular Dynamics (SuMD) Simulations.

Bissaro M, Bolcato G, Pavan M, Bassani D, Sturlese M, Moro S. Bissaro M, et al. Among authors: pavan m. ChemMedChem. 2021 Jul 6;16(13):2075-2081. doi: 10.1002/cmdc.202100156. Epub 2021 May 6. ChemMedChem. 2021. PMID: 33797868 Free PMC article.

4

Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332.

Pavan M, Bolcato G, Bassani D, Sturlese M, Moro S. Pavan M, et al. J Enzyme Inhib Med Chem. 2021 Dec;36(1):1646-1650. doi: 10.1080/14756366.2021.1954919. J Enzyme Inhib Med Chem. 2021. PMID: 34289752 Free PMC article.

5

A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ.

Bolcato G, Cescon E, Pavan M, Bissaro M, Bassani D, Federico S, Spalluto G, Sturlese M, Moro S. Bolcato G, et al. Among authors: pavan m. Int J Mol Sci. 2021 Sep 9;22(18):9741. doi: 10.3390/ijms22189741. Int J Mol Sci. 2021. PMID: 34575906 Free PMC article.

6

Computational Strategies to Identify New Drug Candidates against Neuroinflammation.

Pavan M, Bassani D, Bolcato G, Bissaro M, Sturlese M, Moro S. Pavan M, et al. Curr Med Chem. 2022;29(27):4756-4775. doi: 10.2174/0929867329666220208095122. Curr Med Chem. 2022. PMID: 35135446 Review.

7

Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism?

Bolcato G, Pavan M, Bassani D, Sturlese M, Moro S. Bolcato G, et al. Among authors: pavan m. Biomedicines. 2022 Feb 21;10(2):515. doi: 10.3390/biomedicines10020515. Biomedicines. 2022. PMID: 35203724 Free PMC article.

8

Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M^pro.

Bassani D, Pavan M, Bolcato G, Sturlese M, Moro S. Bassani D, et al. Among authors: pavan m. Pharmaceuticals (Basel). 2022 Jan 31;15(2):180. doi: 10.3390/ph15020180. Pharmaceuticals (Basel). 2022. PMID: 35215293 Free PMC article.

9

A new inactive conformation of SARS-CoV-2 main protease.

Fornasier E, Macchia ML, Giachin G, Sosic A, Pavan M, Sturlese M, Salata C, Moro S, Gatto B, Bellanda M, Battistutta R. Fornasier E, et al. Among authors: pavan m. Acta Crystallogr D Struct Biol. 2022 Mar 1;78(Pt 3):363-378. doi: 10.1107/S2059798322000948. Epub 2022 Feb 21. Acta Crystallogr D Struct Biol. 2022. PMID: 35234150 Free PMC article.

10

Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists?

Bassani D, Pavan M, Sturlese M, Moro S. Bassani D, et al. Among authors: pavan m. Pharmaceuticals (Basel). 2022 Mar 11;15(3):346. doi: 10.3390/ph15030346. Pharmaceuticals (Basel). 2022. PMID: 35337144 Free PMC article.

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