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Items: 1 to 50 of 75


A benchmark study of loop modeling methods applied to G protein-coupled receptors.

Wink LH, Baker DL, Cole JA, Parrill AL.

J Comput Aided Mol Des. 2019 Jun;33(6):573-595. doi: 10.1007/s10822-019-00196-x. Epub 2019 May 23.


Optical control of sphingosine-1-phosphate formation and function.

Morstein J, Hill RZ, Novak AJE, Feng S, Norman DD, Donthamsetti PC, Frank JA, Harayama T, Williams BM, Parrill AL, Tigyi GJ, Riezman H, Isacoff EY, Bautista DM, Trauner D.

Nat Chem Biol. 2019 Jun;15(6):623-631. doi: 10.1038/s41589-019-0269-7. Epub 2019 Apr 29.


GPCR homology model template selection benchmarking: Global versus local similarity measures.

Castleman PN, Sears CK, Cole JA, Baker DL, Parrill AL.

J Mol Graph Model. 2019 Jan;86:235-246. doi: 10.1016/j.jmgm.2018.10.016. Epub 2018 Oct 21.


Highly Potent Non-Carboxylic Acid Autotaxin Inhibitors Reduce Melanoma Metastasis and Chemotherapeutic Resistance of Breast Cancer Stem Cells.

Banerjee S, Norman DD, Lee SC, Parrill AL, Pham TC, Baker DL, Tigyi GJ, Miller DD.

J Med Chem. 2017 Feb 23;60(4):1309-1324. doi: 10.1021/acs.jmedchem.6b01270. Epub 2017 Feb 10.


G protein-coupled receptors: the evolution of structural insight.

Gacasan SB, Baker DL, Parrill AL.

AIMS Biophys. 2017;4(3):491-527. doi: 10.3934/biophy.2017.3.491. Epub 2017 Aug 21.


Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition.

Ragle LE, Palanisamy DJ, Joe MJ, Stein RS, Norman DD, Tigyi G, Baker DL, Parrill AL.

Bioorg Med Chem. 2016 Oct 1;24(19):4660-4674. doi: 10.1016/j.bmc.2016.08.004. Epub 2016 Aug 4.


Reprint of: "Synthetic lipids and their role in defining macromolecular assemblies".

Parrill AL.

Chem Phys Lipids. 2016 Jan;194:149-57. doi: 10.1016/j.chemphyslip.2015.10.005. Epub 2015 Nov 7.


Synthetic lipids and their role in defining macromolecular assemblies.

Parrill AL.

Chem Phys Lipids. 2015 Oct;191:38-47. doi: 10.1016/j.chemphyslip.2015.07.024. Epub 2015 Aug 3.


Multi-generational pharmacophore modeling for ligands to the cholane steroid-recognition site in the β₁ modulatory subunit of the BKCa channel.

McMillan JE, Bukiya AN, Terrell CL, Patil SA, Miller DD, Dopico AM, Parrill AL.

J Mol Graph Model. 2014 Nov;54:174-83. doi: 10.1016/j.jmgm.2014.10.008. Epub 2014 Oct 24. Erratum in: J Mol Graph Model. 2015 Feb;55:149.


Activation of calcium- and voltage-gated potassium channels of large conductance by leukotriene B4.

Bukiya AN, McMillan J, Liu J, Shivakumar B, Parrill AL, Dopico AM.

J Biol Chem. 2014 Dec 19;289(51):35314-25. doi: 10.1074/jbc.M114.577825. Epub 2014 Nov 4.


Design of anticancer lysophosphatidic acid agonists and antagonists.

Parrill AL.

Future Med Chem. 2014 May;6(8):871-83. doi: 10.4155/fmc.14.52. Review.


Targeting the hydrophobic pocket of autotaxin with virtual screening of inhibitors identifies a common aromatic sulfonamide structural motif.

Fells JI, Lee SC, Norman DD, Tsukahara R, Kirby JR, Nelson S, Seibel W, Papoian R, Patil R, Miller DD, Parrill AL, Pham TC, Baker DL, Bittman R, Tigyi G.

FEBS J. 2014 Feb;281(4):1017-28. doi: 10.1111/febs.12674. Epub 2014 Jan 15.


Autotaxin inhibition: development and application of computational tools to identify site-selective lead compounds.

Norman DD, Ibezim A, Scott WE, White S, Parrill AL, Baker DL.

Bioorg Med Chem. 2013 Sep 1;21(17):5548-60. doi: 10.1016/j.bmc.2013.05.061. Epub 2013 Jun 11.


Hits of a high-throughput screen identify the hydrophobic pocket of autotaxin/lysophospholipase D as an inhibitory surface.

Fells JI, Lee SC, Fujiwara Y, Norman DD, Lim KG, Tsukahara R, Liu J, Patil R, Miller DD, Kirby RJ, Nelson S, Seibel W, Papoian R, Parrill AL, Baker DL, Bittman R, Tigyi G.

Mol Pharmacol. 2013 Sep;84(3):415-24. doi: 10.1124/mol.113.087080. Epub 2013 Jun 21.


Cerebrovascular dilation via selective targeting of the cholane steroid-recognition site in the BK channel β1-subunit by a novel nonsteroidal agent.

Bukiya AN, McMillan JE, Fedinec AL, Patil SA, Miller DD, Leffler CW, Parrill AL, Dopico AM.

Mol Pharmacol. 2013 May;83(5):1030-44. doi: 10.1124/mol.112.083519. Epub 2013 Mar 1.


Structural Characterization of an LPA1 Second Extracellular Loop Mimetic with a Self-Assembling Coiled-Coil Folding Constraint.

Young JK, Clayton BT, Kikonyogo A, Pham TC, Parrill AL.

Int J Mol Sci. 2013 Jan 29;14(2):2788-807. doi: 10.3390/ijms14022788.


Computational design and experimental characterization of GPCR segment models.

Parrill AL.

Methods Enzymol. 2013;522:81-95. doi: 10.1016/B978-0-12-407865-9.00005-4.


Gold nanorods carrying paclitaxel for photothermal-chemotherapy of cancer.

Ren F, Bhana S, Norman DD, Johnson J, Xu L, Baker DL, Parrill AL, Huang X.

Bioconjug Chem. 2013 Mar 20;24(3):376-86. doi: 10.1021/bc300442d. Epub 2013 Feb 12.


Integrating the puzzle pieces: the current atomistic picture of phospholipid-G protein coupled receptor interactions.

Parrill AL, Tigyi G.

Biochim Biophys Acta. 2013 Jan;1831(1):2-12. doi: 10.1016/j.bbalip.2012.09.002. Epub 2012 Sep 12. Review.


Comparative modeling of lipid receptors.

Parrill AL.

Methods Mol Biol. 2012;914:207-18. doi: 10.1007/978-1-62703-023-6_12.


Virtual screening for LPA2-specific agonists identifies a nonlipid compound with antiapoptotic actions.

Kiss GN, Fells JI, Gupte R, Lee SC, Liu J, Nusser N, Lim KG, Ray RM, Lin FT, Parrill AL, Sümegi B, Miller DD, Tigyi G.

Mol Pharmacol. 2012 Dec;82(6):1162-73. doi: 10.1124/mol.112.079699. Epub 2012 Sep 11.


Structure of the first sphingosine 1-phosphate receptor.

Parrill AL, Lima S, Spiegel S.

Sci Signal. 2012 May 22;5(225):pe23. doi: 10.1126/scisignal.2003160.


Multiple cholesterol recognition/interaction amino acid consensus (CRAC) motifs in cytosolic C tail of Slo1 subunit determine cholesterol sensitivity of Ca2+- and voltage-gated K+ (BK) channels.

Singh AK, McMillan J, Bukiya AN, Burton B, Parrill AL, Dopico AM.

J Biol Chem. 2012 Jun 8;287(24):20509-21. doi: 10.1074/jbc.M112.356261. Epub 2012 Apr 3.


The steroid interaction site in transmembrane domain 2 of the large conductance, voltage- and calcium-gated potassium (BK) channel accessory β1 subunit.

Bukiya AN, Singh AK, Parrill AL, Dopico AM.

Proc Natl Acad Sci U S A. 2011 Dec 13;108(50):20207-12. doi: 10.1073/pnas.1112901108. Epub 2011 Nov 28.


Ligand-based autotaxin pharmacophore models reflect structure-based docking results.

Mize CD, Abbott AM, Gacasan SB, Parrill AL, Baker DL.

J Mol Graph Model. 2011 Nov;31:76-86. doi: 10.1016/j.jmgm.2011.09.004. Epub 2011 Sep 18.


FTY720 (Gilenya) phosphate selectivity of sphingosine 1-phosphate receptor subtype 1 (S1P1) G protein-coupled receptor requires motifs in intracellular loop 1 and transmembrane domain 2.

Valentine WJ, Godwin VI, Osborne DA, Liu J, Fujiwara Y, Van Brocklyn J, Bittman R, Parrill AL, Tigyi G.

J Biol Chem. 2011 Sep 2;286(35):30513-25. doi: 10.1074/jbc.M111.263442. Epub 2011 Jun 30.


Benzyl and naphthalene methylphosphonic acid inhibitors of autotaxin with anti-invasive and anti-metastatic activity.

Gupte R, Patil R, Liu J, Wang Y, Lee SC, Fujiwara Y, Fells J, Bolen AL, Emmons-Thompson K, Yates CR, Siddam A, Panupinthu N, Pham TC, Baker DL, Parrill AL, Mills GB, Tigyi G, Miller DD.

ChemMedChem. 2011 May 2;6(5):922-35. doi: 10.1002/cmdc.201000425. Epub 2011 Apr 4.


Lysophosphatidic acid receptor agonists and antagonists (WO2010051053).

Parrill AL.

Expert Opin Ther Pat. 2011 Feb;21(2):281-6. doi: 10.1517/13543776.2011.539206. Epub 2011 Jan 11.


Synthesis and pharmacological evaluation of the stereoisomers of 3-carba cyclic-phosphatidic acid.

Gupte R, Siddam A, Lu Y, Li W, Fujiwara Y, Panupinthu N, Pham TC, Baker DL, Parrill AL, Gotoh M, Murakami-Murofushi K, Kobayashi S, Mills GB, Tigyi G, Miller DD.

Bioorg Med Chem Lett. 2010 Dec 15;20(24):7525-8. doi: 10.1016/j.bmcl.2010.09.115. Epub 2010 Oct 8.


Autotaxin inhibitors: a perspective on initial medicinal chemistry efforts.

Parrill AL, Baker DL.

Expert Opin Ther Pat. 2010 Dec;20(12):1619-25. doi: 10.1517/13543776.2010.533658. Epub 2010 Nov 4.


GPRC6A mediates the non-genomic effects of steroids.

Pi M, Parrill AL, Quarles LD.

J Biol Chem. 2010 Dec 17;285(51):39953-64. doi: 10.1074/jbc.M110.158063. Epub 2010 Oct 13.


Phospholipase D2-dependent inhibition of the nuclear hormone receptor PPARgamma by cyclic phosphatidic acid.

Tsukahara T, Tsukahara R, Fujiwara Y, Yue J, Cheng Y, Guo H, Bolen A, Zhang C, Balazs L, Re F, Du G, Frohman MA, Baker DL, Parrill AL, Uchiyama A, Kobayashi T, Murakami-Murofushi K, Tigyi G.

Mol Cell. 2010 Aug 13;39(3):421-32. doi: 10.1016/j.molcel.2010.07.022.


(S)-FTY720-vinylphosphonate, an analogue of the immunosuppressive agent FTY720, is a pan-antagonist of sphingosine 1-phosphate GPCR signaling and inhibits autotaxin activity.

Valentine WJ, Kiss GN, Liu J, E S, Gotoh M, Murakami-Murofushi K, Pham TC, Baker DL, Parrill AL, Lu X, Sun C, Bittman R, Pyne NJ, Tigyi G.

Cell Signal. 2010 Oct;22(10):1543-53. doi: 10.1016/j.cellsig.2010.05.023. Epub 2010 Jun 4.


2D binary QSAR modeling of LPA3 receptor antagonism.

Fells JI, Tsukahara R, Liu J, Tigyi G, Parrill AL.

J Mol Graph Model. 2010 Jun;28(8):828-33. doi: 10.1016/j.jmgm.2010.03.002. Epub 2010 Mar 7.


Pharmacophore development and application toward the identification of novel, small-molecule autotaxin inhibitors.

North EJ, Howard AL, Wanjala IW, Pham TC, Baker DL, Parrill AL.

J Med Chem. 2010 Apr 22;53(8):3095-105. doi: 10.1021/jm901718z.


Optimization of a pipemidic acid autotaxin inhibitor.

Hoeglund AB, Bostic HE, Howard AL, Wanjala IW, Best MD, Baker DL, Parrill AL.

J Med Chem. 2010 Feb 11;53(3):1056-66. doi: 10.1021/jm9012328.


Characterization of non-lipid autotaxin inhibitors.

Hoeglund AB, Howard AL, Wanjala IW, Pham TC, Parrill AL, Baker DL.

Bioorg Med Chem. 2010 Jan 15;18(2):769-76. doi: 10.1016/j.bmc.2009.11.056. Epub 2009 Nov 27.


Structure-based drug design identifies novel LPA3 antagonists.

Fells JI, Tsukahara R, Liu J, Tigyi G, Parrill AL.

Bioorg Med Chem. 2009 Nov 1;17(21):7457-64. doi: 10.1016/j.bmc.2009.09.022. Epub 2009 Sep 18.


Dual activity lysophosphatidic acid receptor pan-antagonist/autotaxin inhibitor reduces breast cancer cell migration in vitro and causes tumor regression in vivo.

Zhang H, Xu X, Gajewiak J, Tsukahara R, Fujiwara Y, Liu J, Fells JI, Perygin D, Parrill AL, Tigyi G, Prestwich GD.

Cancer Res. 2009 Jul 1;69(13):5441-9. doi: 10.1158/0008-5472.CAN-09-0302. Epub 2009 Jun 9.


Unique ligand selectivity of the GPR92/LPA5 lysophosphatidate receptor indicates role in human platelet activation.

Williams JR, Khandoga AL, Goyal P, Fells JI, Perygin DH, Siess W, Parrill AL, Tigyi G, Fujiwara Y.

J Biol Chem. 2009 Jun 19;284(25):17304-19. doi: 10.1074/jbc.M109.003194. Epub 2009 Apr 14.


Autotaxin structure-activity relationships revealed through lysophosphatidylcholine analogs.

North EJ, Osborne DA, Bridson PK, Baker DL, Parrill AL.

Bioorg Med Chem. 2009 May 1;17(9):3433-42. doi: 10.1016/j.bmc.2009.03.030. Epub 2009 Mar 21.


Autotaxin inhibition: challenges and progress toward novel anti-cancer agents.

Parrill AL, Baker DL.

Anticancer Agents Med Chem. 2008 Dec;8(8):917-23. Review.


Structural determinants of monohydroxylated bile acids to activate beta 1 subunit-containing BK channels.

Bukiya AN, McMillan J, Parrill AL, Dopico AM.

J Lipid Res. 2008 Nov;49(11):2441-51. doi: 10.1194/jlr.M800286-JLR200. Epub 2008 Jul 23.


Lysophospholipid interactions with protein targets.

Parrill AL.

Biochim Biophys Acta. 2008 Sep;1781(9):540-6. doi: 10.1016/j.bbalip.2008.04.011. Epub 2008 May 2. Review.


Identification of non-lipid LPA3 antagonists by virtual screening.

Fells JI, Tsukahara R, Fujiwara Y, Liu J, Perygin DH, Osborne DA, Tigyi G, Parrill AL.

Bioorg Med Chem. 2008 Jun 1;16(11):6207-17. doi: 10.1016/j.bmc.2008.04.035. Epub 2008 Apr 18.


Crystal structures of a second g protein-coupled receptor: triumphs and implications.

Parrill AL.

ChemMedChem. 2008 Jul;3(7):1021-3. doi: 10.1002/cmdc.200800070. No abstract available.


Subtype-specific residues involved in ligand activation of the endothelial differentiation gene family lysophosphatidic acid receptors.

Valentine WJ, Fells JI, Perygin DH, Mujahid S, Yokoyama K, Fujiwara Y, Tsukahara R, Van Brocklyn JR, Parrill AL, Tigyi G.

J Biol Chem. 2008 May 2;283(18):12175-87. doi: 10.1074/jbc.M708847200. Epub 2008 Mar 3.


Molecular recognition in the sphingosine 1-phosphate receptor family.

Pham TC, Fells JI Sr, Osborne DA, North EJ, Naor MM, Parrill AL.

J Mol Graph Model. 2008 Jun;26(8):1189-201. doi: 10.1016/j.jmgm.2007.11.001. Epub 2007 Nov 17.


Virtual screening approaches for the identification of non-lipid autotaxin inhibitors.

Parrill AL, Echols U, Nguyen T, Pham TC, Hoeglund A, Baker DL.

Bioorg Med Chem. 2008 Feb 15;16(4):1784-95. Epub 2007 Nov 12.


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