Prof. Xiang-Qun (Sean) Xie

Department of Pharmaceutical Sciences, Drug Discover Institute, School of Pharmacy

University of Pittsburgh, USA



2003 Executive MBA, School of Business Administration, University of Connecticut

1995 Postdoc., MIT Francis Bitter National Magnet laboratory, University of Connecticut

1993 Ph.D., School of Pharmacy, University of Connecticut

Publications (Selected)

  1. Xie, X. Q*., Chowdhury, A., “Advances in methods to characterize ligand-induced ionic lock and rotamer toggle molecular switch in G protein-coupled receptors”. Methods Enzymol 2013, 520,153-174. PMID: 23332699
  2. Yang P, Wang L, Feng R, Almehizia AA, Tong Q, Myint K-Z, Qin Ouyang, Alqarni MH, Wang L, Xie* X-Q, “Novel Triaryl Sulfonamide Derivatives as Selective Cannabinoid Receptor 2 Inverse Agonists and Osteoclast Inhibitors: Discovery, Optimization, and Biological Evaluation”, J Med Chem 2013,56(5):2045-2058. PMID:23406429
  3. Wang L, Ma C, Wipf P, Liu H, Su W and Xie X-Q*. “TargetHunter: An In Silico Target Identification Tool for Predicting Therapeutic Potential of Small Organic Molecules Based on Chemogenomic Database”. AAPS J.2013, 15,395-406  PMID:23292636
  4. Ma C, Wang LR, Yang P, Tong Q, Myint KZ, and Xie X-Q*.“LiCABEDS II. Modeling of Ligand Selectivity for G-protein Coupled Cannabinoid Receptors”, J. Chem. Inf. Model., 2013,53(1):11-26. PMID:23278450
  5. Ouyang Q, Tong Q, Feng R, Myint K-Z, Peng Yang, Xie* X-Q: Trisubstituted Sulfonamides: a New Chemotype for Development of Potent and Selective CB2 Receptor Inverse Agonists. ACS Med. Chem. Lett. 2013,4, 387-392.
  6. Gao X, Huang Y, Makhov AM, Epperly M, Lu J, Grab S, Zhang P, Rohan L, Xie XQ, Wipf P, Greenberger J, Li S. “Nanoassembly of surfactants with interfacial drug-interactive motifs as tailor-designed drug carriers.” Mol Pharm. 2013,10(1):187-98. PMID:23244299
  7. Haibin Liu, Fengyin Liang, Weiwei Su, Ning Wang, Mingliang Lv, Peibo Li, Zhong Pei, Yan Zhang, Xiang-Qun Xie, Lirong Wang, Yonggang Wang, “Lifespan extension by n-butanol extract from seed of Platycladus orientalis in Caenorhabditis elegans”, J Ethnopharmacol. 2013 May 20; 147(2):366-72. doi: 10.1016/j.jep.2013.03.019. Epub 2013 Mar 21. PMID: 23523941
  8. Matthew LaPorte, Sammi Tsegay, Ki Bum Hong, Chunliang Lu, Cheng Fang, Lirong Wang, Xiang-qun (Sean) Xie, and Paul E. Floreancig “Construction of a Spirooxindole Amide Library through Nitrile Hydrozirconation-Acylation-Cyclization Cascade”. ACS Comb Sci. 2013, 15, 344-349. PMID:23731121 (cover page)
  9. Peng Yang, Lirong Wang and Xiang-Qun Xie*. Latest advances in novel cannabinoid CB2 ligands for drug abuse and their therapeutic potential.Future Med Chem2012, 4(2):187-204. PMID: 22300098
  10. Manuj Tandon, Lirong Wang, Qi Xu, Xiang-Qun Xie, Peter Wipf and Q. Jane Wang. “A Targeted Library Screen Reveals a New Selective Inhibitor Scaffold for Protein Kinase D”. Plos One 2012;7(9):e44653. doi: 10.1371/journal.pone.0044653 (*these authors contributed equally)PMID: 23028574
  11. Srinivasan, A; Wang, L; Cline, C.J.; Xie, Z. J. Sobol, R.W.; Xie, Xiang-Qun; Gold, B*. “The Identification and Characterization of Human AP Endonuclease-1 Inhibitors”. Biochemistry2012 (51), 6246-6259. PMID: 22788932
  12. Tandon, T., Wang, L., Xu, Q., Xie, X-Q.,Wipf, P., and Wang, Q. J. 4-Azaindoles as a New Inhibitor Scaffold for Protein Kinase D. PLoS One, 7(2012), e4465, doi: 10.1371.PMID: 23028574
  13. Yang P, Myint K-Z, Tong Q, Cao H, Almehizia AA, Feng R, Hamed AM, Wang L, Gertsch J, Teramachi, J, Kurihara, N, Roodman, D and Xie* X-Q. “Lead Discovery, Chemistry Optimization, and Biological Evaluation Studies of Novel Biamide Derivatives as CB2 Receptor Inverse Agonists and Osteoclast Inhibitors.“ J. of Med. Chem.55(2012), 9973-9987. PMID:23072339
  14. Myint, K., Wang, LR, Tong, Q and Xie, X-Q*. “Molecular Fingerprint-based Artificial Neural Networks QSAR (FANN-QSAR) for Ligand Biological Activity Predictions”. Molecular Pharmaceutics9(2012), 2912-23.PMID:22937990.
  15. Wang, L.R.; Ma, C.; Wipf, P. and Xie, X.-Q.*“ Linear and Non-linear Support Vector Machine for the Classification of Human 5-HT1A Ligand Functionality”, Molecular Informatics, 31(2012), 85-95.
  16. Gold, B; Iyer, P; Srinivasan, A; and Xie, X.-Q., “Selective formation of N3-Methyladenine lesions in DNA and their removal by base excision repair”. 64th Southeast Regional Meeting of the American Chemical Society, Raleigh, NC, United States, November 14-17 (2012), SERM-888
  17. Chowdhury A, Feng R, Tong Q, Zhang Y, Xie X-Q*. “Mistic and TarCF as fusion protein partners for functional expression of the cannabinoid receptor 2 in Escherichia coli” Protein Expr & Purif83(2012),128-134.
  18. Lu, Dujuan; Chambers, Peter; Wipf, Peter; Xie, X-Q; Englert, Danielle; Weber, Stephen, “Lipophilicity screening of novel drug-like compounds and comparison to clog P.” J. of Chromatography, A (2012), 1258, 161-167.
  19. Brummond, Kay M.; Goodell, John R.; LaPorte, Matthew G.; Wang, Lirong; Xie, Xiang-Qun “Synthesis and in silico screening of a library of β-carboline-containing compounds.” Beilstein Journal of Organic Chemistry (2012), 8, 1048-1058. PMID:23019432
  20. Painter, TO.; Wang, LR; Majumder, S; Xie, X.-Q.*; Brummond, K M. “Diverging DOS Strategy Using an Allene-Containing Tryptophan Scaffold and a Library Design that Maximizes Biologically Relevant Chemical Space While Minimizing the Number of Compounds.“   ACSCombinatorial Science13(2011), 166-174. (*Xie is the co-correspondent).
  21. Ma, C, Wang, LR, Xie, XQ* “GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison” JCIM,51(2011), 1521–1527
  22. Teramachi J, Myint KZY, Feng RT, Xie XQ, Windle JJ, Roodman D, Kurihara N. “Blocking the ZZ Domain of Sequestosome 1/p62 Suppress the Enhancement of Myeloma Cell Growth and Osteoclast Formation by Marrow Stromal Cells”. Blood, 2011, 118(21):406
  23. Zhang, YX, Xie, ZJ, Wang, LR, Lazo, JS, Gertsch, J, Schribeit B, Xie X-Q*: Mutagenesis and computer modeling studies of a GPCR conserved residue W5. 43(194) in ligand recognition and signal transduction for CB2 receptor. International Immunopharmacology 11(2011), 1303-10.
  24. Ma, C, Lazo, JS, and Xie, X-Q*: Compound Acquisition and Prioritization (CAP) Algorithm for Constructing Structurally Diverse Chemical Libraries. J. Comb. Chem.13(2011), 223-231.
  25. Ma C, Wang L, Xie X-Q*: LiCABEDS (Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps). A Machine Learning Based Algorithm for GPCR ligand selectivity and functionality predictions (patent pending). J. of Chem. Inf. and Modelings 51(2011), 521-531.
  26. Wang, L.R. Xie, ZJ, Wipf, Peter, andXie*,X.-Q.* “Residue Preference Mapping of Ligand Fragments in PDB”. J. of Chem. Inf. and Modelings,51(2011), 807-815.
  27. Xie, X.-Q.(Sean)*, “Exploiting PubChem for Virtual Screening”,Expert Opin. Drug Discov. 5(2010), 1205-1220. 1458330 NIHMSID23741 (invited review for NIH PubChem library)
  28. Chen, J-Z., Myint, K-Z. andXie, X-Q.* A Novel QSAR Approach for GPCR CB2-Antagonistic Triaryl Bis-Sulfone Analogs: A Combined Molecular Morphological and Pharmacophoric Approach, SAR and QSAR in Environmental Research 22 (2011), pp. 525-44
  29. Kyaw Myint, Chao Ma, Lirong WangandXiang-Qun Xie*.“Fragment-based QSAR Algorithm Development for Compound Bioactivity Prediction”, SAR QSAR Environ Res. 2011, 22(3):385-410
  30. Myint, K. andXie, X-Q.* “Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods (Review for Special Issue Recent Advances in QSAR/QSPR review)”, Int. J. Mol. Sci11 (2010), 3846-3866.
  31. Zhang L, Xiao Q, Ma C,Xie X-Q*, Floreancig PE: “Construction of a Bicyclic beta -Benzyloxy and beta -Hydroxy Amide Library through a Multicomponent Cyclization Reaction." J. Comb. Chem.11(2009), 640-644 .
  32. Xie*,X.-Q.C and Chen, J.Z. “Data-mining Small Molecule Drug Screening Representative Subset from NIH PubChem.J. of Chem. Inf. and Modelings,48(2008), 465-475.
  33. Mao, S.L.; Probst, D.; Werner, S.; Chen, J.-Z.;Xie, X.-Q.*and Brummond K. M. “A Diverging Rh(I)-Catalyzed Carbocylization Strategy to Prepare a Library of Unique Cyclic Ether.” J. Combin. Chem.,10(2008), 235-246.
  34. Gertsch, J.; Leonti, M.; RadunerS.; RaczI.; Chen, J.-Z.;Xie, X.-Q.*; Altmann, K.; Zimmer, A.; Karsak, M. Beta-Caryophyllene is a Dietary Cannabinoid. PNAS105(2008), 9099-9104.
  35. Zhang, Y. and Xie, X.-Q.* “Biosynthesis, Purification and Characterization of a CB2 Protein Fragment (CB2271-326)” Protein Exp and Purif., 59(2008), 249-257.
  36. Chen, J.; Wang, J.; and Xie, X.-Q.* “GPCR structure-based virtual screening approach for CB2 antagonist search.” J. Chemical Information and Modeling,47(2007), 1626-1637.(100%)
  37. Wang, J.; Xie, X.-Q.; Hou, T. J.; Xu, X. J. Fast approaches for molecular polarizability calculations.J. Physical Chemistry A.111(2007), 4443-4448.
  38. Xie, X.-Q. (book chapter) 2007 “Molecular Modeling and In-silico Drug Design” inFoye’s Principles of Medicinal Chemistry(editors: D.A. Williams and T. L. Lemke), 6 the dition, p.p.54-84, Lippincott Williams & Wilkins(ISBN 978-0-7817-6879-5), Baltimore, MD 21201.
  39. Xie, X-Q. Book Chapter 13, p.p  211-259, “Membrane Protein NMR” in “Structural Genomics on Membrane Proteins”(Editor, K. Lundstrom; (production editor, Joseph Stubenrauch) CRC Press (ISBC1-57444-526-X), Taylor & Francis Group, 2006.
  40. Chen, JZ, Han, XW, Liu,Q, Makriyannis, A. Xie, X.-Q.* “3D QSAR Studies of Arylpyrazole Antagonists for CB1 and CB2 Cannabinoid Receptors. A Combined NMR and CoMFA Approach”, J. Med. Chem.49(2006), 625-636.
  41. Zheng, H.A.; Zhao, J.; Sheng, W. Y. andXie, X.-Q.*A transmembrane helix-bundle from G-protein coupled receptor CB2: biosynthesis, purification, and NMR characterization. Biopolymers(2006),83(1),  46-61.
  42. Zhao, J. Zheng, H. A.; Jones, D.; Opella, S. andXie, X.-Q.*"3D NMR characterization of cannabinoid receptor CB2 fragment CB2180-233" Protein and Peptide Letters 13(2006), 335-342.
  43. Xie, X-Q.*  Transforming Marijuana Receptors to a Gold Target: GPCR Membrane Protein NMR. Abstracts, 62nd Southwest Regional Meeting of the American Chemical Society, Houston, October (2006) (chair and invited)
  44. Raduner S, Majewska A, Chen J-Z, Xie X-Q, Hamon J, Faller B, Altmann K-H, Gertsch J: Alkylamides from Echinacea Are a New Class of Cannabinomimetics: cannabinoid type 2 receptor-dependent and -independent immunomodulatory effects. Journal of Biol. Chem. 281(2006), 14192-14206.
  45. Wang, J. m.*; Krudy, G.; Xie, X-Q.*; Wu, C.; Holland, G., Genetic Algorithm-Optimized QSPR Models for Bioavailability, Protein Binding, and Urinary Excretion.” J. of Chem. Info. and Modeling46(2006), 2674-2683.
  46. X.-Q. Xie*, Chen, J. Z. “NMR Structural Comparison of the Cytoplasmic Juxtamembrane Domains of G-Protein Coupled CB1and CB2Receptors in Membrane-Mimetic DPC Micelles” Journal of Biol. Chem.280(2005), 3605-3612.
  47. Chen, J. Z.; Han, X. W.; andXie, X.-Q.* “Preferred Conformations of Endogenous Cannabinoid Ligand Anandamide” Life Sciences76(2005), 2053-2069.
  48. Zheng, H.A.; Zhao, J.; Thomas Chen, T.; Jones, D. J.; Ma, M.; Stanley Opella, S. andXie, X.-Q. *“Biosynthesis and Purification of a Hydrophobic Peptide from Transmembrane Domains of G Protein coupled CB2 Receptor" J. of Peptide Res.65(2005), 450-458.
  49. Chen, J. Z.; Ranade, S. V. andXie, X.-Q. *“NMR characterization of paclitaxel / poly (styrene-isobutylene-styrene) formulations” Int. J. of Pharmaceutics, 2005(305), 129-144.
  50. Xie, X-Q.*; Zheng, H.A. and Zhao, J. “Expression, purification, and isotope labeling of cannabinoid CB2 receptor fragment, CB2180-233” Protein Exp. & Purif. 38(2004), 61-68.(top 20 downloaded article in 2004).
  51. Qin, H., Chakulski, Rousseau, I.A., Chen, J. Z., Xie, X.-Q. and Mather, P. T. “Synthesis and Characterization of Unsaturated Thermotropic Polyesters Prepared via Acyclic Diene Metathesis Polymerization (ADMET)” Polymer44(2004),40. (33%).
  52. Xie, X.-Q.*; Chen, J.Z.; and Billings, E. “3D Structure Model of the G-Protein Coupled CB2 Cannabinoid Receptor” Proteins: Structure, Function, and Genetics,53(2003), 307-319.
  53. Choi, G.; Judith Landin and Xie, X.-Q.*  “The Cytoplasmic Helix of Cannabinoid Receptor CB2, A Conformational Study by CD and NMR Spectroscopy in Aqueous and Membrane Like Environments.” J. of Peptide Res.60(2002), 169-177.
  54. Xie, X.-Q.*, H. Q. Yang and G. Choi, S. Lin and A. Makriyannis “Synthesis of15N and13CSelectively Labeled Anandamide” J Label Compd Radiopharm45(2002), 775-784.
  55. Goutopoulos, A.; Fan, P.; Khanolkar, A. D.; Xie, X.-Q.*;Lin, S.; Makriyannis, A.* “Stereochemical Selectivity of Methanandamides for the CB1 and CB2 Cannabinoid Receptors and Their Metabolic Stability” Bioorg. Med. Chem.9(2001),  1673-1684.
  56. Fang, X.-M.; Xie, X.-Q.; Simone, C.D.; Stevens, M. P. and Scola, D. A. “A Solid-state13CNMR Study of the Cure of13C-Labeled Phenylethynyl End-Capped Polyimides” Macromolecules 33(2000), 1671-1681.
  57. Xie, X.-Q.*; Han, X. W.; Chen, J. Z.; and Makriyannis, A.  “High-resolution NMR and Computer Modeling Studies of a Highly Potent Cannabimimetic Ligand Aminoalkyl Indoles, WIN55212-2” J. Med. Chem.42(1999), 4021-4027.
  58. Piomelli, D.; Beltramo, M.; Glasnap, S.; Lin, S. Y.; Goutopoulos, A.;Xie, X.-Q.and Makriyannis, A.* “Structural Determinations for Recognition and Translocation by the Anadamide Transporter” Proc. Natl. Acad. Sci. USA96(1999), 5802-5807.
  59. Harrison, S.; Xie, X.-Q.;  Marcus, H. and Jakubenas, K. “29Si Solid-state MAS NMR Investigation of the Selective Area Laser Deposition (SALD) Deposit Material” J. Am. Ceram. Soc.,82(1999), 3221-24.
  60. Xie, X.-Q., Ranade, S. V. and DiBenedetto, A. T. “A Solid state NMR study of polycarbonate oligomer grafted onto the surface of amorphous silica.” (New dental material )J. Polymer40(1999), 6297-6306.
  61. Xie, X.-Q.; Yang, Z. G.; Ren, R. M. and Shaw, L. L.“Solid state 29Si magic angle spinning NMR: investigation of bond formation and crystallinity of silicon and graphite powder mixtures during high energy milling”.  Mater. Sci. Eng., A (1998),A255(1-2), 39-48.
  62. Yang, Z.G.; Ren, R.M.; Xie, X.-Q.; Shaw, L. L.  “On nitrogen sorption during high energy milling of silicon powders in ammonia and nitrogen.”  Metall. Mater. Trans. A (1999),30A(4), 1109-1117.
  63. Shaw, L. L.; Xie, X.-Q.; Ren, R.-M.; Yang, Z.-G. “NMR studies on mixing of insoluble constituents during high energy milling.”  Scr. Mater. (1998),39(9), 1169-1175.
  64. Liu, Yumin; Sun, X. D.; Xie, X.-Q.; Scola, D. A. “Kinetics of the crosslinking reaction of a bisnadimide model compound in thermal and microwave cure processes.”  J. Polym. Sci., Part A: Polym. Chem. (1998),36(14), 2653-2665.
  65. Xie, X. Q.*; DiMeglio, C. M., Pavlopoulos, S. and Makriyannis, A. “Conformational Studies on a Diastereo-isomeric Pair of Tricyclic Nonclassical Cannabinoids by NMR Spectroscopy & Computer Molecular Modeling”. J. Med. Chem.41(1998), 167-174.
  66. Xie, X. Q.*; Melvin, L. S. and Makriyannis, A. "The Conformational Properties of the Highly Selective Cannabinoid Receptor Ligand CP-55,940" J. Biol. Chem.271(1996), 10640-10647.
  67. Goutopoulos, A.; Khanolkar, A.; Fan, P.; Xie, X-Q.*and Makriyannis, A.* “Chiroselective synthesis of methylated anandamide analogs and their affinities for CB1 and CB2 cannabinoid receptors.” 217thACSNational Meeting, Anaheim, Calif., March 21, 1999.
  68. Xie, X. Q.*;Moring, J. and Makriyannis, A.*  “Differential Scanning Calorimetry and Small Angle X-ray Diffraction Study of the Interaction of (R)-PAF, (R)-Et-18-OMe and (R)-Lyso-PAF with Model Membranes” Life Science61(1997), 909-923.
  69. Ranade, S. V.;Xie, X. Q.; DiBenedetto, A. T. “Effect of Interphase Structure on the Interfacial Properties of S-Glass/polycarbonate Composite.” J. Adhesion.64(1997), 7-30.
  70. Witczak, Z. J.; Chhabra, R.; chen, H.; andXie, X.-Q. “Thio-sugars II. The Synthesis of Gem-2,2-difluoro-3-deoxy-4-thiocellobiose from Levoglucosenone.” Carbohydrate Research300(1997), 9-17.
  71. Busch-tetersen, J.; Hill, W. A.; Fan, P. S.; Khanolkar, A.; Xie, X.-Q.; Tius, M. A. and Makriyannis, A. “Unsaturated Side Chainb11-hydroxy-hexahydrocannabinol analogs.” J.  Med. Chem.39(1996), 3790-3796.
  72. Xie, X.-Q.*;  Lin, S. Y.; Yang, D. P.; Moring, J. and Makriyannis, A.  “Interdigitation of Platelet Activating Factor(PAF), the Antineoplastic Et-18-OMe, and Inactive Lyso-PAF.” Biochim. & Biophys. Acta1283(1996), 111-118.
  73. Xie, X. Q.; Eissenstat, M. and Makriyannis, A. "Common Cannabimimetic Pharmacophoric Requirements between Amino-alkyl Indoles and Classical Cannabinoids".Life Science,56(1995), 1963-1970.
  74. Moring, J.; Dulos, Jr. R. I.;  Zhang, J. H.; Herbette, L. E.; Xie, X. Q. and Makriyannis, A. Single crystal X-ray structure of the two 4-heptadecyl derivatives of (1R,5S)-3,6,8-trioxabicyclo [3.2.1]- octane". Chem. Phys. Lip.,77(1995), 99-112.
  75. Xie, X. Q.; Rother, A. and Edwards, J. M. "The structure of 10-epi-lyfoline, a novel alkaloid from Heimia montana." J. Nat. Prod.,58(1995), 1876-1879.
  76. Xie, X. Q.; Yang, D. P.; Melvin, L. S., and Makriyannis, A. "Conformational Analysis of a Prototype Non-Classical Cannabinoid CP-47,497 Using 2D NMR and Computer Molecular Modeling." J. Med. Chem.37(1994), 1418-1426. .
  77. Dora, G. Xie, X. Q. and Edwards, J. M., "Two Novel Phenalenones from Dilatris Viscosa". J. Nat. Prod.,56(1993),  2029-2033.

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