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Items: 1 to 20 of 154

1.

Rad51/BRCA2 disruptors inhibit homologous recombination and synergize with olaparib in pancreatic cancer cells.

Roberti M, Schipani F, Bagnolini G, Milano D, Giacomini E, Falchi F, Balboni A, Manerba M, Farabegoli F, De Franco F, Robertson J, Minucci S, Pallavicini I, Di Stefano G, Girotto S, Pellicciari R, Cavalli A.

Eur J Med Chem. 2019 Jan 10;165:80-92. doi: 10.1016/j.ejmech.2019.01.008. [Epub ahead of print]

PMID:
30660828
2.

Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors.

Bernetti M, Rosini E, Mollica L, Masetti M, Pollegioni L, Recanatini M, Cavalli A.

J Chem Inf Model. 2018 Nov 26;58(11):2255-2265. doi: 10.1021/acs.jcim.8b00518. Epub 2018 Nov 5.

PMID:
30339750
3.

Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.

Decherchi S, Bottegoni G, Spitaleri A, Rocchia W, Cavalli A.

J Chem Inf Model. 2018 Aug 27;58(8):1721. doi: 10.1021/acs.jcim.8b00489. Epub 2018 Aug 3. No abstract available.

4.

Dioxygen, an unexpected carbonic anhydrase ligand.

Ferraroni M, Gaspari R, Scozzafava A, Cavalli A, Supuran CT.

J Enzyme Inhib Med Chem. 2018 Dec;33(1):999-1005. doi: 10.1080/14756366.2018.1475371.

5.

Pharmacological Inhibition of the Ubiquitin Ligase RNF5 Rescues F508del-CFTR in Cystic Fibrosis Airway Epithelia.

Sondo E, Falchi F, Caci E, Ferrera L, Giacomini E, Pesce E, Tomati V, Mandrup Bertozzi S, Goldoni L, Armirotti A, Ravazzolo R, Cavalli A, Pedemonte N.

Cell Chem Biol. 2018 Jul 19;25(7):891-905.e8. doi: 10.1016/j.chembiol.2018.04.010. Epub 2018 May 10.

PMID:
29754957
6.

Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.

Prosdocimi T, Mollica L, Donini S, Semrau MS, Lucarelli AP, Aiolfi E, Cavalli A, Storici P, Alfei S, Brullo C, Bruno O, Parisini E.

Biochemistry. 2018 May 15;57(19):2876-2888. doi: 10.1021/acs.biochem.8b00288. Epub 2018 May 1.

PMID:
29652483
7.

Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations.

Bertazzo M, Bernetti M, Recanatini M, Masetti M, Cavalli A.

J Chem Inf Model. 2018 Feb 26;58(2):490-500. doi: 10.1021/acs.jcim.7b00674. Epub 2018 Feb 9.

PMID:
29378136
8.

Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach.

Spitaleri A, Decherchi S, Cavalli A, Rocchia W.

J Chem Theory Comput. 2018 Mar 13;14(3):1727-1736. doi: 10.1021/acs.jctc.7b01088. Epub 2018 Feb 9.

PMID:
29351374
9.

BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.

Decherchi S, Bottegoni G, Spitaleri A, Rocchia W, Cavalli A.

J Chem Inf Model. 2018 Feb 26;58(2):219-224. doi: 10.1021/acs.jcim.7b00680. Epub 2018 Jan 31. Erratum in: J Chem Inf Model. 2018 Aug 27;58(8):1721.

PMID:
29338240
10.

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.

Gioia D, Bertazzo M, Recanatini M, Masetti M, Cavalli A.

Molecules. 2017 Nov 22;22(11). pii: E2029. doi: 10.3390/molecules22112029. Review.

11.

Crassiflorone derivatives that inhibit Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase (TbGAPDH) and Trypanosoma cruzi trypanothione reductase (TcTR) and display trypanocidal activity.

Uliassi E, Fiorani G, Krauth-Siegel RL, Bergamini C, Fato R, Bianchini G, Carlos Menéndez J, Molina MT, López-Montero E, Falchi F, Cavalli A, Gul S, Kuzikov M, Ellinger B, Witt G, Moraes CB, Freitas-Junior LH, Borsari C, Costi MP, Bolognesi ML.

Eur J Med Chem. 2017 Dec 1;141:138-148. doi: 10.1016/j.ejmech.2017.10.005. Epub 2017 Oct 3.

PMID:
29031061
12.

Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.

Bernetti M, Masetti M, Pietrucci F, Blackledge M, Jensen MR, Recanatini M, Mollica L, Cavalli A.

J Phys Chem B. 2017 Oct 19;121(41):9572-9582. doi: 10.1021/acs.jpcb.7b08925. Epub 2017 Oct 4.

PMID:
28926706
13.

Synthetic Lethality Triggered by Combining Olaparib with BRCA2-Rad51 Disruptors.

Falchi F, Giacomini E, Masini T, Boutard N, Di Ianni L, Manerba M, Farabegoli F, Rossini L, Robertson J, Minucci S, Pallavicini I, Di Stefano G, Roberti M, Pellicciari R, Cavalli A.

ACS Chem Biol. 2017 Oct 20;12(10):2491-2497. doi: 10.1021/acschembio.7b00707. Epub 2017 Sep 1.

PMID:
28841282
14.

BACE-1 Inhibitors: From Recent Single-Target Molecules to Multitarget Compounds for Alzheimer's Disease.

Prati F, Bottegoni G, Bolognesi ML, Cavalli A.

J Med Chem. 2018 Feb 8;61(3):619-637. doi: 10.1021/acs.jmedchem.7b00393. Epub 2017 Aug 8.

PMID:
28749667
15.

Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside.

Turroni S, Brigidi P, Cavalli A, Candela M.

J Med Chem. 2018 Jan 11;61(1):47-61. doi: 10.1021/acs.jmedchem.7b00244. Epub 2017 Aug 3.

PMID:
28745893
16.

Multitarget drug design strategy in Alzheimer's disease: focus on cholinergic transmission and amyloid-β aggregation.

Simoni E, Bartolini M, Abu IF, Blockley A, Gotti C, Bottegoni G, Caporaso R, Bergamini C, Andrisano V, Cavalli A, Mellor IR, Minarini A, Rosini M.

Future Med Chem. 2017 Jun;9(10):953-963. doi: 10.4155/fmc-2017-0039. Epub 2017 Jun 20.

PMID:
28632446
17.

The 1,2,4-Triazolo[4,3-a]pyrazin-3-one as a Versatile Scaffold for the Design of Potent Adenosine Human Receptor Antagonists. Structural Investigations to Target the A2A Receptor Subtype.

Falsini M, Squarcialupi L, Catarzi D, Varano F, Betti M, Dal Ben D, Marucci G, Buccioni M, Volpini R, De Vita T, Cavalli A, Colotta V.

J Med Chem. 2017 Jul 13;60(13):5772-5790. doi: 10.1021/acs.jmedchem.7b00457. Epub 2017 Jun 16.

PMID:
28590753
18.

Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.

Masetti M, Musiani F, Bernetti M, Falchi F, Cavalli A, Ciurli S, Recanatini M.

J Comput Chem. 2017 Jun 5;38(21):1834-1843. doi: 10.1002/jcc.24827. Epub 2017 May 30.

PMID:
28558120
19.

Chalcone-based carbamates for Alzheimer's disease treatment.

Rampa A, Montanari S, Pruccoli L, Bartolini M, Falchi F, Feoli A, Cavalli A, Belluti F, Gobbi S, Tarozzi A, Bisi A.

Future Med Chem. 2017 May;9(8):749-764. doi: 10.4155/fmc-2017-0029. Epub 2017 May 12.

PMID:
28498775
20.

Protein Tunnels: The Case of Urease Accessory Proteins.

Musiani F, Gioia D, Masetti M, Falchi F, Cavalli A, Recanatini M, Ciurli S.

J Chem Theory Comput. 2017 May 9;13(5):2322-2331. doi: 10.1021/acs.jctc.7b00042. Epub 2017 Apr 12.

PMID:
28379694

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