Prof. Xiang-Qun (Sean) Xie
Department of Pharmaceutical Sciences, Drug Discover Institute, School of Pharmacy
University of Pittsburgh, USA
Email: xix15@pitt.edu
Qualifications
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)
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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
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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
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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
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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
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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.
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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
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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
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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)
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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
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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
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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
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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
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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
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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.
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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.
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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
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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.
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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.
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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
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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).
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Ma, C,
Wang, LR, Xie, XQ* “GPU Accelerated Chemical Similarity Calculation for
Compound Library Comparison” JCIM,51(2011), 1521–1527
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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
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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.
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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.
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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.
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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.
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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)
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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
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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
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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.
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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 .
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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.
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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.
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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.
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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.
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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%)
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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.
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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.
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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.
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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.
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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.
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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.
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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)
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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.
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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.
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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.
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Chen, J. Z.; Han, X. W.; andXie, X.-Q.* “Preferred Conformations of Endogenous
Cannabinoid Ligand Anandamide” Life
Sciences76(2005), 2053-2069.
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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.
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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.
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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).
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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%).
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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Busch-tetersen, J.; Hill, W.
A.; Fan, P. S.; Khanolkar, A.; Xie, X.-Q.;
Tius, M. A. and Makriyannis, A. “Unsaturated Side Chainb11-hydroxy-hexahydrocannabinol
analogs.” J. Med. Chem.39(1996),
3790-3796.
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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.
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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.
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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.
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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.
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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. .
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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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