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Mechanism of μ-Opioid Receptor-Magnesium Interaction and Positive Allosteric Modulation.

Hu X, Provasi D, Ramsey S, Filizola M.

Biophys J. 2019 Oct 14. pii: S0006-3495(19)30854-9. doi: 10.1016/j.bpj.2019.10.007. [Epub ahead of print]


Structure-based characterization of novel TRPV5 inhibitors.

Hughes TE, Del Rosario JS, Kapoor A, Yazici AT, Yudin Y, Fluck EC 3rd, Filizola M, Rohacs T, Moiseenkova-Bell VY.

Elife. 2019 Oct 25;8. pii: e49572. doi: 10.7554/eLife.49572.


Insights From Molecular Dynamics Simulations of a Number of G-Protein Coupled Receptor Targets for the Treatment of Pain and Opioid Use Disorders.

Ribeiro JML, Filizola M.

Front Mol Neurosci. 2019 Aug 23;12:207. doi: 10.3389/fnmol.2019.00207. eCollection 2019. Review.


Molecular mechanism of setron-mediated inhibition of full-length 5-HT3A receptor.

Basak S, Gicheru Y, Kapoor A, Mayer ML, Filizola M, Chakrapani S.

Nat Commun. 2019 Jul 19;10(1):3225. doi: 10.1038/s41467-019-11142-8.


Allostery in G protein-coupled receptors investigated by molecular dynamics simulations.

Lamim Ribeiro JM, Filizola M.

Curr Opin Struct Biol. 2019 Apr;55:121-128. doi: 10.1016/ Epub 2019 May 13. Review.


Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis.

Hu X, Wang Y, Hunkele A, Provasi D, Pasternak GW, Filizola M.

PLoS Comput Biol. 2019 Jan 24;15(1):e1006689. doi: 10.1371/journal.pcbi.1006689. eCollection 2019 Jan.


Single Proteoliposome High-Content Analysis Reveals Differences in the Homo-Oligomerization of GPCRs.

Walsh SM, Mathiasen S, Christensen SM, Fay JF, King C, Provasi D, Borrero E, Rasmussen SGF, Fung JJ, Filizola M, Hristova K, Kobilka B, Farrens DL, Stamou D.

Biophys J. 2018 Jul 17;115(2):300-312. doi: 10.1016/j.bpj.2018.05.036.


Molecular details of dimerization kinetics reveal negligible populations of transient µ-opioid receptor homodimers at physiological concentrations.

Meral D, Provasi D, Prada-Gracia D, Möller J, Marino K, Lohse MJ, Filizola M.

Sci Rep. 2018 May 16;8(1):7705. doi: 10.1038/s41598-018-26070-8.


The participation of Early Maladaptive Schemas (EMSs) in the perception of pain in patients with migraine: A psychological profile.

Ribas KHDS, Ribas VR, Barros SSM, Ribas VR, Filizola MDGN, Ribas RMG, da Silva PC, Kucera CAC, Martins HAL.

Dement Neuropsychol. 2018 Jan-Mar;12(1):68-74. doi: 10.1590/1980-57642018dn12-010010.


Insights from molecular dynamics simulations to exploit new trends for the development of improved opioid drugs.

Filizola M.

Neurosci Lett. 2019 May 1;700:50-55. doi: 10.1016/j.neulet.2018.02.037. Epub 2018 Feb 18. Review.


Structural basis of TRPV5 channel inhibition by econazole revealed by cryo-EM.

Hughes TET, Lodowski DT, Huynh KW, Yazici A, Del Rosario J, Kapoor A, Basak S, Samanta A, Han X, Chakrapani S, Zhou ZH, Filizola M, Rohacs T, Han S, Moiseenkova-Bell VY.

Nat Struct Mol Biol. 2018 Jan;25(1):53-60. doi: 10.1038/s41594-017-0009-1. Epub 2018 Jan 1.


αIIbβ3 binding to a fibrinogen fragment lacking the γ-chain dodecapeptide is activation dependent and EDTA inducible.

Zafar H, Shang Y, Li J, David GA 3rd, Fernandez JP, Molina H, Filizola M, Coller BS.

Blood Adv. 2017 Feb 22;1(7):417-428. doi: 10.1182/bloodadvances.2017004689. eCollection 2017 Feb 28.


Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations.

Marino KA, Filizola M.

Methods Mol Biol. 2018;1705:351-364. doi: 10.1007/978-1-4939-7465-8_17.


Development of novel biosensors to study receptor-mediated activation of the G-protein α subunits Gs and Golf.

Yano H, Provasi D, Cai NS, Filizola M, Ferré S, Javitch JA.

J Biol Chem. 2017 Dec 8;292(49):19989-19998. doi: 10.1074/jbc.M117.800698. Epub 2017 Oct 17.


Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity.

Kapoor A, Martinez-Rosell G, Provasi D, de Fabritiis G, Filizola M.

Sci Rep. 2017 Sep 12;7(1):11255. doi: 10.1038/s41598-017-11483-8.


Insights into the function of opioid receptors from molecular dynamics simulations of available crystal structures.

Marino KA, Shang Y, Filizola M.

Br J Pharmacol. 2018 Jul;175(14):2834-2845. doi: 10.1111/bph.13774. Epub 2017 Apr 12. Review.


Impact of Lipid Composition and Receptor Conformation on the Spatio-temporal Organization of μ-Opioid Receptors in a Multi-component Plasma Membrane Model.

Marino KA, Prada-Gracia D, Provasi D, Filizola M.

PLoS Comput Biol. 2016 Dec 13;12(12):e1005240. doi: 10.1371/journal.pcbi.1005240. eCollection 2016 Dec.


Synthetic Studies of Neoclerodane Diterpenes from Salvia divinorum: Identification of a Potent and Centrally Acting μ Opioid Analgesic with Reduced Abuse Liability.

Crowley RS, Riley AP, Sherwood AM, Groer CE, Shivaperumal N, Biscaia M, Paton K, Schneider S, Provasi D, Kivell BM, Filizola M, Prisinzano TE.

J Med Chem. 2016 Dec 22;59(24):11027-11038. doi: 10.1021/acs.jmedchem.6b01235. Epub 2016 Dec 13.


Identification of a small-molecule ligand that activates the neuropeptide receptor GPR171 and increases food intake.

Wardman JH, Gomes I, Bobeck EN, Stockert JA, Kapoor A, Bisignano P, Gupta A, Mezei M, Kumar S, Filizola M, Devi LA.

Sci Signal. 2016 May 31;9(430):ra55. doi: 10.1126/scisignal.aac8035.


Synthetic and Receptor Signaling Explorations of the Mitragyna Alkaloids: Mitragynine as an Atypical Molecular Framework for Opioid Receptor Modulators.

Kruegel AC, Gassaway MM, Kapoor A, Váradi A, Majumdar S, Filizola M, Javitch JA, Sames D.

J Am Chem Soc. 2016 Jun 1;138(21):6754-64. doi: 10.1021/jacs.6b00360. Epub 2016 May 18.


Proposed Mode of Binding and Action of Positive Allosteric Modulators at Opioid Receptors.

Shang Y, Yeatman HR, Provasi D, Alt A, Christopoulos A, Canals M, Filizola M.

ACS Chem Biol. 2016 May 20;11(5):1220-9. doi: 10.1021/acschembio.5b00712. Epub 2016 Feb 17.


Preface. G Protein-Coupled Receptors in Drug Discovery.

Filizola M.

Methods Mol Biol. 2015;1335:v. No abstract available.


Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor.

Bisignano P, Burford NT, Shang Y, Marlow B, Livingston KE, Fenton AM, Rockwell K, Budenholzer L, Traynor JR, Gerritz SW, Alt A, Filizola M.

J Chem Inf Model. 2015 Sep 28;55(9):1836-43. doi: 10.1021/acs.jcim.5b00388. Epub 2015 Sep 15.


The Dynamic Process of Drug-GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by Metadynamics.

Schneider S, Provasi D, Filizola M.

Methods Mol Biol. 2015;1335:277-94. doi: 10.1007/978-1-4939-2914-6_18.


Opioid receptors: Structural and mechanistic insights into pharmacology and signaling.

Shang Y, Filizola M.

Eur J Pharmacol. 2015 Sep 15;763(Pt B):206-13. doi: 10.1016/j.ejphar.2015.05.012. Epub 2015 May 14. Review.


Discovery, synthesis, and molecular pharmacology of selective positive allosteric modulators of the δ-opioid receptor.

Burford NT, Livingston KE, Canals M, Ryan MR, Budenholzer LM, Han Y, Shang Y, Herbst JJ, O'Connell J, Banks M, Zhang L, Filizola M, Bassoni DL, Wehrman TS, Christopoulos A, Traynor JR, Gerritz SW, Alt A.

J Med Chem. 2015 May 28;58(10):4220-9. doi: 10.1021/acs.jmedchem.5b00007. Epub 2015 May 7.


αIIbβ3 variants defined by next-generation sequencing: predicting variants likely to cause Glanzmann thrombasthenia.

Buitrago L, Rendon A, Liang Y, Simeoni I, Negri A; ThromboGenomics Consortium, Filizola M, Ouwehand WH, Coller BS.

Proc Natl Acad Sci U S A. 2015 Apr 14;112(15):E1898-907. doi: 10.1073/pnas.1422238112. Epub 2015 Mar 31.


Preferred supramolecular organization and dimer interfaces of opioid receptors from simulated self-association.

Provasi D, Boz MB, Johnston JM, Filizola M.

PLoS Comput Biol. 2015 Mar 30;11(3):e1004148. doi: 10.1371/journal.pcbi.1004148. eCollection 2015 Mar.


RUC-4: a novel αIIbβ3 antagonist for prehospital therapy of myocardial infarction.

Li J, Vootukuri S, Shang Y, Negri A, Jiang JK, Nedelman M, Diacovo TG, Filizola M, Thomas CJ, Coller BS.

Arterioscler Thromb Vasc Biol. 2014 Oct;34(10):2321-9. doi: 10.1161/ATVBAHA.114.303724. Epub 2014 Aug 21.


Mechanistic insights into the allosteric modulation of opioid receptors by sodium ions.

Shang Y, LeRouzic V, Schneider S, Bisignano P, Pasternak GW, Filizola M.

Biochemistry. 2014 Aug 12;53(31):5140-9. doi: 10.1021/bi5006915. Epub 2014 Jul 29.


Talin-driven inside-out activation mechanism of platelet αIIbβ3 integrin probed by multimicrosecond, all-atom molecular dynamics simulations.

Provasi D, Negri A, Coller BS, Filizola M.

Proteins. 2014 Dec;82(12):3231-3240. doi: 10.1002/prot.24540. Epub 2014 Sep 25.


Differential stability of the crystallographic interfaces of mu- and kappa-opioid receptors.

Johnston JM, Filizola M.

PLoS One. 2014 Feb 28;9(2):e90694. doi: 10.1371/journal.pone.0090694. eCollection 2014.


G protein-coupled receptor oligomerization revisited: functional and pharmacological perspectives.

Ferré S, Casadó V, Devi LA, Filizola M, Jockers R, Lohse MJ, Milligan G, Pin JP, Guitart X.

Pharmacol Rev. 2014 Feb 10;66(2):413-34. doi: 10.1124/pr.113.008052. Print 2014. Review.


A novel class of ion displacement ligands as antagonists of the αIIbβ3 receptor that limit conformational reorganization of the receptor.

Jiang JK, McCoy JG, Shen M, LeClair CA, Huang W, Negri A, Li J, Blue R, Harrington AW, Naini S, David G 3rd, Choi WS, Volpi E, Fernandez J, Babayeva M, Nedelman MA, Filizola M, Coller BS, Thomas CJ.

Bioorg Med Chem Lett. 2014 Feb 15;24(4):1148-53. doi: 10.1016/j.bmcl.2013.12.122. Epub 2014 Jan 8.


Membrane driven spatial organization of GPCRs.

Mondal S, Johnston JM, Wang H, Khelashvili G, Filizola M, Weinstein H.

Sci Rep. 2013 Oct 9;3:2909. doi: 10.1038/srep02909.


Identification of a μ-δ opioid receptor heteromer-biased agonist with antinociceptive activity.

Gomes I, Fujita W, Gupta A, Saldanha SA, Negri A, Pinello CE, Eberhart C, Roberts E, Filizola M, Hodder P, Devi LA.

Proc Natl Acad Sci U S A. 2013 Jul 16;110(29):12072-7. doi: 10.1073/pnas.1222044110. Epub 2013 Jul 1. Erratum in: Proc Natl Acad Sci U S A. 2013 Oct 15;110(42):1760. Saldanha, Adrian S [corrected to Saldanha, S Adrian]; Eberhart, Christina [added].


Bioactive conformations of two seminal delta opioid receptor penta-peptides inferred from free-energy profiles.

Scarabelli G, Provasi D, Negri A, Filizola M.

Biopolymers. 2014 Jan;101(1):21-7. doi: 10.1002/bip.22251.


Discovery of a novel selective kappa-opioid receptor agonist using crystal structure-based virtual screening.

Negri A, Rives ML, Caspers MJ, Prisinzano TE, Javitch JA, Filizola M.

J Chem Inf Model. 2013 Mar 25;53(3):521-6. doi: 10.1021/ci400019t. Epub 2013 Mar 13.


Inward-facing conformation of the zinc transporter YiiP revealed by cryoelectron microscopy.

Coudray N, Valvo S, Hu M, Lasala R, Kim C, Vink M, Zhou M, Provasi D, Filizola M, Tao J, Fang J, Penczek PA, Ubarretxena-Belandia I, Stokes DL.

Proc Natl Acad Sci U S A. 2013 Feb 5;110(6):2140-5. doi: 10.1073/pnas.1215455110. Epub 2013 Jan 22.


Grand opening of structure-guided design for novel opioids.

Filizola M, Devi LA.

Trends Pharmacol Sci. 2013 Jan;34(1):6-12. doi: 10.1016/ Epub 2012 Nov 3. Review.


Assessing the relative stability of dimer interfaces in g protein-coupled receptors.

Johnston JM, Wang H, Provasi D, Filizola M.

PLoS Comput Biol. 2012;8(8):e1002649. doi: 10.1371/journal.pcbi.1002649. Epub 2012 Aug 16.


Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligand.

Negri A, Li J, Naini S, Coller BS, Filizola M.

J Comput Aided Mol Des. 2012 Sep;26(9):1005-15. doi: 10.1007/s10822-012-9594-6. Epub 2012 Aug 15.


Structural biology: How opioid drugs bind to receptors.

Filizola M, Devi LA.

Nature. 2012 May 16;485(7398):314-7. doi: 10.1038/485314a. No abstract available.


Structure-guided design of a high-affinity platelet integrin αIIbβ3 receptor antagonist that disrupts Mg²⁺ binding to the MIDAS.

Zhu J, Choi WS, McCoy JG, Negri A, Zhu J, Naini S, Li J, Shen M, Huang W, Bougie D, Rasmussen M, Aster R, Thomas CJ, Filizola M, Springer TA, Coller BS.

Sci Transl Med. 2012 Mar 14;4(125):125ra32. doi: 10.1126/scitranslmed.3003576.


Decoding the signaling of a GPCR heteromeric complex reveals a unifying mechanism of action of antipsychotic drugs.

Fribourg M, Moreno JL, Holloway T, Provasi D, Baki L, Mahajan R, Park G, Adney SK, Hatcher C, Eltit JM, Ruta JD, Albizu L, Li Z, Umali A, Shim J, Fabiato A, MacKerell AD Jr, Brezina V, Sealfon SC, Filizola M, González-Maeso J, Logothetis DE.

Cell. 2011 Nov 23;147(5):1011-23. doi: 10.1016/j.cell.2011.09.055.


Ligand-induced modulation of the free-energy landscape of G protein-coupled receptors explored by adaptive biasing techniques.

Provasi D, Artacho MC, Negri A, Mobarec JC, Filizola M.

PLoS Comput Biol. 2011 Oct;7(10):e1002193. doi: 10.1371/journal.pcbi.1002193. Epub 2011 Oct 13.


Showcasing modern molecular dynamics simulations of membrane proteins through G protein-coupled receptors.

Johnston JM, Filizola M.

Curr Opin Struct Biol. 2011 Aug;21(4):552-8. doi: 10.1016/ Epub 2011 Jul 19. Review.

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