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Items: 1 to 50 of 566

1.

Exploring Conformational Dynamics of the Extracellular Venus Flytrap Domain of the GABAB Receptor: a Path-Metadynamics Study.

Evenseth LM, Ocello R, Gabrielsen M, Masetti M, Recanatini M, Sylte I, Cavalli A.

J Chem Inf Model. 2020 Apr 1. doi: 10.1021/acs.jcim.0c00163. [Epub ahead of print]

PMID:
32233432
2.

Markers of microbial translocation during pregnancy: differences among HIV+ women of African and European provenance.

Baroncelli S, Galluzzo CM, Molinari A, Pirillo MF, Cavalli A, Negri E, Floridia M, Degli Antoni A.

J Infect Dev Ctries. 2020 Feb 29;14(2):184-190. doi: 10.3855/jidc.11652.

3.

Synthetic Lethality in Pancreatic Cancer: Discovery of a New RAD51-BRCA2 Small Molecule Disruptor That Inhibits Homologous Recombination and Synergizes with Olaparib.

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

J Med Chem. 2020 Mar 12;63(5):2588-2619. doi: 10.1021/acs.jmedchem.9b01526. Epub 2020 Feb 24.

PMID:
32037829
4.

Fever of unknown origin, a rare presentation of metastatic prostate cancer: Case report.

Hota T, Sala LF, Lunkes de Oliveira AE, Woidello CA, Cavalli AC, Slongo LE.

Urol Case Rep. 2020 Jan 21;30:101126. doi: 10.1016/j.eucr.2020.101126. eCollection 2020 May.

5.

Identification of a 2,4-diaminopyrimidine scaffold targeting Trypanosoma brucei pteridine reductase 1 from the LIBRA compound library screening campaign.

Linciano P, Cullia G, Borsari C, Santucci M, Ferrari S, Witt G, Gul S, Kuzikov M, Ellinger B, Santarém N, Cordeiro da Silva A, Conti P, Bolognesi ML, Roberti M, Prati F, Bartoccini F, Retini M, Piersanti G, Cavalli A, Goldoni L, Bertozzi SM, Bertozzi F, Brambilla E, Rizzo V, Piomelli D, Pinto A, Bandiera T, Costi MP.

Eur J Med Chem. 2020 Mar 1;189:112047. doi: 10.1016/j.ejmech.2020.112047. Epub 2020 Jan 10.

PMID:
31982652
6.

Multi-target dopamine D3 receptor modulators: Actionable knowledge for drug design from molecular dynamics and machine learning.

Ferraro M, Decherchi S, De Simone A, Recanatini M, Cavalli A, Bottegoni G.

Eur J Med Chem. 2020 Feb 15;188:111975. doi: 10.1016/j.ejmech.2019.111975. Epub 2019 Dec 23.

PMID:
31940507
7.

Endoplasmic Reticulum and Lysosomal Quality Control of Four Nonsense Mutants of Iduronate 2-Sulfatase Linked to Hunter's Syndrome.

Marazza A, Galli C, Fasana E, Sgrignani J, Burda P, Fassi EMA, Baumgartner M, Cavalli A, Molinari M.

DNA Cell Biol. 2020 Feb;39(2):226-234. doi: 10.1089/dna.2019.5221. Epub 2020 Jan 2.

PMID:
31895584
8.

Oral administration of modified live canine parvovirus type 2b induces systemic immune response.

Cavalli A, Desario C, Marinaro M, Losurdo M, Camero M, Decaro N, Catella C, Lanave G, Buonavoglia C.

Vaccine. 2020 Jan 10;38(2):115-118. doi: 10.1016/j.vaccine.2019.10.016. Epub 2019 Oct 15.

PMID:
31628031
9.

An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes.

Bernetti M, Masetti M, Recanatini M, Amaro RE, Cavalli A.

J Chem Theory Comput. 2019 Oct 8;15(10):5689-5702. doi: 10.1021/acs.jctc.9b00450. Epub 2019 Sep 5.

PMID:
31436987
10.

Structure-Based Virtual Screening Allows the Identification of Efficient Modulators of E-Cadherin-Mediated Cell-Cell Adhesion.

Dalle Vedove A, Falchi F, Donini S, Dobric A, Germain S, Di Martino GP, Prosdocimi T, Vettraino C, Torretta A, Cavalli A, Rigot V, André F, Parisini E.

Int J Mol Sci. 2019 Jul 11;20(14). pii: E3404. doi: 10.3390/ijms20143404.

11.

Oxidation State Dependent Conformational Changes of HMGB1 Regulate the Formation of the CXCL12/HMGB1 Heterocomplex.

Fassi EMA, Sgrignani J, D'Agostino G, Cecchinato V, Garofalo M, Grazioso G, Uguccioni M, Cavalli A.

Comput Struct Biotechnol J. 2019 Jun 21;17:886-894. doi: 10.1016/j.csbj.2019.06.020. eCollection 2019.

12.

Effects of Social Interaction Mechanics in Pervasive Games on the Physical Activity Levels of Older Adults: Quasi-Experimental Study.

Santos LHO, Okamoto K, Funghetto SS, Cavalli AS, Hiragi S, Yamamoto G, Sugiyama O, Castanho CD, Aoyama T, Kuroda T.

JMIR Serious Games. 2019 Jul 22;7(3):e13962. doi: 10.2196/13962.

13.

Prostate imaging reporting and data system correlation with Gleason score: Pathological aspects of magnetic resonance imaging findings.

Yokoo P, de Oliveira Salvador GL, Castillo JJAQ, Basso ACN, Amaral RSD, de Campos ROP, Barreto RAY, Orozco OFG, Cavalli AC, Zaparolli M.

Urologia. 2019 Nov;86(4):189-196. doi: 10.1177/0391560319858482. Epub 2019 Jul 14.

PMID:
31303145
14.

Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.

Gobbo D, Piretti V, Di Martino RMC, Tripathi SK, Giabbai B, Storici P, Demitri N, Girotto S, Decherchi S, Cavalli A.

J Chem Theory Comput. 2019 Aug 13;15(8):4646-4659. doi: 10.1021/acs.jctc.9b00104. Epub 2019 Jul 12.

PMID:
31246463
15.

Controlled Iontophoretic Delivery in Vitro and in Vivo of ARN14140-A Multitarget Compound for Alzheimer's Disease.

Singhal M, Merino V, Rosini M, Cavalli A, Kalia YN.

Mol Pharm. 2019 Aug 5;16(8):3460-3468. doi: 10.1021/acs.molpharmaceut.9b00252. Epub 2019 Jul 5.

PMID:
31241959
16.

Vertical Ground Reaction Force During a Water-Based Exercise Performed by Elderly Women: Equipment Use Effects.

Alberton CL, Nunes GN, Rau DGDS, Bergamin M, Cavalli AS, Pinto SS.

Res Q Exerc Sport. 2019 Dec;90(4):479-486. doi: 10.1080/02701367.2019.1620910. Epub 2019 Jun 11.

PMID:
31184984
17.

The ETS Inhibitors YK-4-279 and TK-216 Are Novel Antilymphoma Agents.

Spriano F, Chung EYL, Gaudio E, Tarantelli C, Cascione L, Napoli S, Jessen K, Carrassa L, Priebe V, Sartori G, Graham G, Selvanathan SP, Cavalli A, Rinaldi A, Kwee I, Testoni M, Genini D, Ye BH, Zucca E, Stathis A, Lannutti B, Toretsky JA, Bertoni F.

Clin Cancer Res. 2019 Aug 15;25(16):5167-5176. doi: 10.1158/1078-0432.CCR-18-2718. Epub 2019 Jun 10.

PMID:
31182435
18.

DDR1 role in fibrosis and its pharmacological targeting.

Moll S, Desmoulière A, Moeller MJ, Pache JC, Badi L, Arcadu F, Richter H, Satz A, Uhles S, Cavalli A, Drawnel F, Scapozza L, Prunotto M.

Biochim Biophys Acta Mol Cell Res. 2019 Nov;1866(11):118474. doi: 10.1016/j.bbamcr.2019.04.004. Epub 2019 Apr 5. Review.

PMID:
30954571
19.

Kinetics of Drug Binding and Residence Time.

Bernetti M, Masetti M, Rocchia W, Cavalli A.

Annu Rev Phys Chem. 2019 Jun 14;70:143-171. doi: 10.1146/annurev-physchem-042018-052340. Epub 2019 Feb 20.

PMID:
30786217
20.

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 Mar 1;165:80-92. doi: 10.1016/j.ejmech.2019.01.008. Epub 2019 Jan 10.

PMID:
30660828
21.

Identification of a novel parvovirus in domestic cats.

Diakoudi G, Lanave G, Capozza P, Di Profio F, Melegari I, Di Martino B, Pennisi MG, Elia G, Cavalli A, Tempesta M, Camero M, Buonavoglia C, Bányai K, Martella V.

Vet Microbiol. 2019 Jan;228:246-251. doi: 10.1016/j.vetmic.2018.12.006. Epub 2018 Dec 11.

PMID:
30593374
22.

A Triazolotriazine-Based Dual GSK-3β/CK-1δ Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition.

Redenti S, Marcovich I, De Vita T, Pérez C, De Zorzi R, Demitri N, Perez DI, Bottegoni G, Bisignano P, Bissaro M, Moro S, Martinez A, Storici P, Spalluto G, Cavalli A, Federico S.

ChemMedChem. 2019 Feb 5;14(3):310-314. doi: 10.1002/cmdc.201800778. Epub 2019 Jan 15.

PMID:
30548443
23.

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.

Schuetz DA, Bernetti M, Bertazzo M, Musil D, Eggenweiler HM, Recanatini M, Masetti M, Ecker GF, Cavalli A.

J Chem Inf Model. 2019 Jan 28;59(1):535-549. doi: 10.1021/acs.jcim.8b00614. Epub 2018 Dec 13.

PMID:
30500211
24.

Inhibition of Serine Palmitoyltransferase by a Small Organic Molecule Promotes Neuronal Survival after Astrocyte Amyloid Beta 1-42 Injury.

De Vita T, Albani C, Realini N, Migliore M, Basit A, Ottonello G, Cavalli A.

ACS Chem Neurosci. 2019 Mar 20;10(3):1627-1635. doi: 10.1021/acschemneuro.8b00556. Epub 2018 Dec 11.

PMID:
30481470
25.

Individualized 3D-printed templates for high-dose-rate interstitial multicathether brachytherapy in patients with breast cancer.

Aristei C, Lancellotta V, Piergentini M, Costantini G, Saldi S, Chierchini S, Cavalli A, Di Renzo L, Fiorucci O, Guasticchi M, Bini V, Ricci A.

Brachytherapy. 2019 Jan - Feb;18(1):57-62. doi: 10.1016/j.brachy.2018.09.007. Epub 2018 Nov 7.

PMID:
30414715
26.

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
27.

How phosphorylation influences E1 subunit pyruvate dehydrogenase: A computational study.

Sgrignani J, Chen J, Alimonti A, Cavalli A.

Sci Rep. 2018 Oct 2;8(1):14683. doi: 10.1038/s41598-018-33048-z.

28.

In vitro virucidal activity of sodium hypochlorite against canine parvovirus type 2.

Cavalli A, Marinaro M, Desario C, Corrente M, Camero M, Buonavoglia C.

Epidemiol Infect. 2018 Nov;146(15):2010-2013. doi: 10.1017/S0950268818002431. Epub 2018 Sep 4.

29.

Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.

Schiebel J, Gaspari R, Wulsdorf T, Ngo K, Sohn C, Schrader TE, Cavalli A, Ostermann A, Heine A, Klebe G.

Nat Commun. 2018 Sep 3;9(1):3559. doi: 10.1038/s41467-018-05769-2.

30.

Safety and efficacy of lithium in children and adolescents: A systematic review in bipolar illness.

Amerio A, Ossola P, Scagnelli F, Odone A, Allinovi M, Cavalli A, Iacopelli J, Tonna M, Marchesi C, Ghaemi SN.

Eur Psychiatry. 2018 Oct;54:85-97. doi: 10.1016/j.eurpsy.2018.07.012. Epub 2018 Aug 18.

PMID:
30130637
31.

Charge carrier-selective contacts for nanowire solar cells.

Oener SZ, Cavalli A, Sun H, Haverkort JEM, Bakkers EPAM, Garnett EC.

Nat Commun. 2018 Aug 14;9(1):3248. doi: 10.1038/s41467-018-05453-5.

32.

Publisher Correction: Compartmentalized activities of the pyruvate dehydrogenase complex sustain lipogenesis in prostate cancer.

Chen J, Guccini I, Di Mitri D, Brina D, Revandkar A, Sarti M, Pasquini E, Alajati A, Pinton S, Losa M, Civenni G, Catapano CV, Sgrignani J, Cavalli A, D'Antuono R, Asara JM, Morandi A, Chiarugi P, Crotti S, Agostini M, Montopoli M, Masgras I, Rasola A, Garcia-Escudero R, Delaleu N, Rinaldi A, Bertoni F, de Bono J, Carracedo A, Alimonti A.

Nat Genet. 2018 Sep;50(9):1343. doi: 10.1038/s41588-018-0181-1.

PMID:
30089860
33.

In Situ Dynamic Nanostructuring of the Cu-Ti Catalyst-Support System Promotes Hydrogen Evolution under Alkaline Conditions.

Shinde DV, Dang Z, Petralanda U, Palei M, Wang M, Prato M, Cavalli A, De Trizio L, Manna L.

ACS Appl Mater Interfaces. 2018 Sep 5;10(35):29583-29592. doi: 10.1021/acsami.8b09493. Epub 2018 Aug 24.

PMID:
30088758
34.

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.

35.

Enhancing coevolution-based contact prediction by imposing structural self-consistency of the contacts.

Kassem MM, Christoffersen LB, Cavalli A, Lindorff-Larsen K.

Sci Rep. 2018 Jul 24;8(1):11112. doi: 10.1038/s41598-018-29357-y.

36.

Structural Biology of STAT3 and Its Implications for Anticancer Therapies Development.

Sgrignani J, Garofalo M, Matkovic M, Merulla J, Catapano CV, Cavalli A.

Int J Mol Sci. 2018 May 28;19(6). pii: E1591. doi: 10.3390/ijms19061591. Review.

37.

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.

38.

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.

39.

Seroprevalence of sapovirus in dogs using baculovirus-expressed virus-like particles.

Melegari I, Marsilio F, Di Profio F, Sarchese V, Massirio I, Palombieri A, D'Angelo AR, Lanave G, Diakoudi G, Cavalli A, Martella V, Di Martino B.

Virus Res. 2018 Jun 2;251:1-5. doi: 10.1016/j.virusres.2018.04.014. Epub 2018 Apr 24.

PMID:
29698676
40.

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
41.

Factors associated with Brazilian adolescents' satisfaction with oral health.

Rebouças AG, Cavalli AM, Zanin L, Ambrosano GMB, Flório FM.

Community Dent Health. 2018 May 30;35(2):95-101. doi: 10.1922/CDH_4165Gama07.

PMID:
29645408
42.

Intraoperative Ultrasound Appearance of a Pancreatic Cerebral Metastasis: A Case Report.

Donofrio CA, Barzaghi LR, Capitanio JF, Cavalli A, Panni P, Snider S, Mortini P.

J Neurol Surg A Cent Eur Neurosurg. 2018 Jul;79(4):337-340. doi: 10.1055/s-0037-1608874. Epub 2018 Mar 23.

PMID:
29571176
43.

Pediatric cerebellar pilocytic astrocytoma presenting with spontaneous intratumoral hemorrhage.

Donofrio CA, Gagliardi F, Callea M, da Passano CF, Terreni MR, Cavalli A, Spina A, Acerno S, Bailo M, Elbabaa SK, Mortini P.

Neurosurg Rev. 2020 Feb;43(1):9-16. doi: 10.1007/s10143-018-0969-6. Epub 2018 Mar 22. Review.

PMID:
29569086
44.

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
45.

Children's Menu Diversity: Influence on Fluoride Absorption and Excretion.

Cavalli AM, Flório FM.

J Contemp Dent Pract. 2018 Jan 1;19(1):30-36.

PMID:
29358531
46.

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
47.

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
48.

Compartmentalized activities of the pyruvate dehydrogenase complex sustain lipogenesis in prostate cancer.

Chen J, Guccini I, Di Mitri D, Brina D, Revandkar A, Sarti M, Pasquini E, Alajati A, Pinton S, Losa M, Civenni G, Catapano CV, Sgrignani J, Cavalli A, D'Antuono R, Asara JM, Morandi A, Chiarugi P, Crotti S, Agostini M, Montopoli M, Masgras I, Rasola A, Garcia-Escudero R, Delaleu N, Rinaldi A, Bertoni F, Bono J, Carracedo A, Alimonti A.

Nat Genet. 2018 Feb;50(2):219-228. doi: 10.1038/s41588-017-0026-3. Epub 2018 Jan 15. Erratum in: Nat Genet. 2018 Sep;50(9):1343.

49.

Effectiveness of Gamma Knife Radiosurgery in Improving Psychophysical Performance and Patient's Quality of Life in Idiopathic Trigeminal Neuralgia.

Gagliardi F, Spina A, Bailo M, Boari N, Cavalli A, Franzin A, Fava A, Del Vecchio A, Bolognesi A, Mortini P.

World Neurosurg. 2018 Feb;110:e776-e785. doi: 10.1016/j.wneu.2017.11.096. Epub 2017 Nov 24.

PMID:
29174233
50.

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.

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