Publications by authors named "Umesh R Desai"

100Publications

Visualizing antithrombin-binding 3--sulfated heparan sulfate motifs on cell surfaces.

Chem Commun (Camb) 2020 Nov;56(92):14423-14426

Departments of Medicinal Chemistry and Bioengineering, University of Utah, Salt Lake City, UT 84112, USA.

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http://dx.doi.org/10.1039/d0cc05893aDOI Listing
November 2020

Metabolic engineering of non-pathogenic Escherichia coli strains for the controlled production of low molecular weight heparosan and size-specific heparosan oligosaccharides.

Biochim Biophys Acta Gen Subj 2021 Jan 16;1865(1):129765. Epub 2020 Oct 16.

Department of Medicinal Chemistry, University of Utah, Salt Lake City, Utah 84112, United States of America; Interdepartmental Program in Neuroscience, University of Utah, Salt Lake City, Utah 84112, United States of America. Electronic address:

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http://dx.doi.org/10.1016/j.bbagen.2020.129765DOI Listing
January 2021

Studies on fragment-based design of allosteric inhibitors of human factor XIa.

Bioorg Med Chem 2020 Sep 13;28(23):115762. Epub 2020 Sep 13.

Department of Medicinal Chemistry, School of Pharmacy, Virginia Commonwealth University, Richmond, VA 23298, United States; Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA 23219, United States. Electronic address:

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http://dx.doi.org/10.1016/j.bmc.2020.115762DOI Listing
September 2020

Discovery of Sulfated Small Molecule Inhibitors of Matrix Metalloproteinase-8.

Biomolecules 2020 08 9;10(8). Epub 2020 Aug 9.

Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23298, USA.

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http://dx.doi.org/10.3390/biom10081166DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7465109PMC
August 2020

Discovering small-molecule therapeutics against SARS-CoV-2.

Drug Discov Today 2020 08 20;25(8):1535-1544. Epub 2020 Jun 20.

Department of Medicinal Chemistry, School of Pharmacy, Virginia Commonwealth University, Richmond, VA 23298, USA; Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA 2321, USA. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2020.06.017DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7305878PMC
August 2020

Structural Insights Into How Proteoglycans Determine Chemokine-CXCR1/CXCR2 Interactions: Progress and Challenges.

Front Immunol 2020 24;11:660. Epub 2020 Apr 24.

Department of Medicinal Chemistry, Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA, United States.

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http://dx.doi.org/10.3389/fimmu.2020.00660DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7193095PMC
April 2020

Combinatorial virtual library screening analysis of antithrombin binding oligosaccharide motif generation by heparan sulfate 3--Sulfotransferase 1.

Comput Struct Biotechnol J 2020 1;18:933-941. Epub 2020 Apr 1.

Department of Medicinal Chemistry and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA, United States.

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http://dx.doi.org/10.1016/j.csbj.2020.03.008DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7183009PMC
April 2020

Enzyme immobilization offers a robust tool to scale up the production of longer, diverse, natural glycosaminoglycan oligosaccharides.

Glycobiology 2020 Sep;30(10):768-773

Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA 23219, USA.

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http://dx.doi.org/10.1093/glycob/cwaa027DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7526740PMC
September 2020

Inhibition of Human Cytomegalovirus Entry into Host Cells Through a Pleiotropic Small Molecule.

Int J Mol Sci 2020 Feb 29;21(5). Epub 2020 Feb 29.

Department of Medicinal Chemistry, School of Pharmacy, Virginia Commonwealth University, Richmond, VA 23298, USA.

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http://dx.doi.org/10.3390/ijms21051676DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7084493PMC
February 2020

Rigorous analysis of free solution glycosaminoglycan dynamics using simple, new tools.

Glycobiology 2020 Jul;30(8):516-527

Institute for Structural Biology, Drug Discovery and Development, 800 E. Leigh Street, Suite 212, Richmond, VA 23219, USA.

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http://dx.doi.org/10.1093/glycob/cwaa015DOI Listing
July 2020

Perspective on computational simulations of glycosaminoglycans.

Wiley Interdiscip Rev Comput Mol Sci 2019 Mar-Apr;9(2). Epub 2018 Sep 10.

Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA 23298, USA.

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http://dx.doi.org/10.1002/wcms.1388DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6504973PMC
September 2018

On the Process of Discovering Leads That Target the Heparin-Binding Site of Neutrophil Elastase in the Sputum of Cystic Fibrosis Patients.

J Med Chem 2019 06 28;62(11):5501-5511. Epub 2019 May 28.

Department of Medicinal Chemistry , Virginia Commonwealth University , Richmond , Virginia 23298 , United States.

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http://dx.doi.org/10.1021/acs.jmedchem.9b00379DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6818412PMC
June 2019

A Synthetic, Small, Sulfated Agent Is a Promising Inhibitor of . Infection .

Front Microbiol 2018 16;9:3269. Epub 2019 Jan 16.

Department of Microbiology and Immunology, College of Graduate Studies, Midwestern University, Downers Grove, IL, United States.

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https://www.frontiersin.org/article/10.3389/fmicb.2018.03269
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http://dx.doi.org/10.3389/fmicb.2018.03269DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6343517PMC
January 2019

Mucoadhesive role of tamarind xyloglucan on inflammation attenuates ulcerative colitis.

J Funct Foods 2018 Aug 24;47:1-10. Epub 2018 May 24.

Department of Environmental and Occupational Health, College of Medicine, National Cheng Kung University, Tainan 70428, Taiwan.

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https://linkinghub.elsevier.com/retrieve/pii/S17564646183025
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http://dx.doi.org/10.1016/j.jff.2018.05.035DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6289526PMC
August 2018

Sulfotransferase and Heparanase: Remodeling Engines in Promoting Virus Infection and Disease Development.

Front Pharmacol 2018 22;9:1315. Epub 2018 Nov 22.

Department of Microbiology & Immunology, College of Graduate Studies, Midwestern University, Downers Grove, IL, United States.

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http://dx.doi.org/10.3389/fphar.2018.01315DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6282075PMC
November 2018

A synthetic glycosaminoglycan mimetic blocks HSV-1 infection in human iris stromal cells.

Antiviral Res 2019 01 24;161:154-162. Epub 2018 Nov 24.

Department of Microbiology & Immunology, College of Graduate Studies, Midwestern University, Downers Grove, IL 60515, USA. Electronic address:

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http://dx.doi.org/10.1016/j.antiviral.2018.11.007DOI Listing
January 2019

Polymeric fluorescent heparin as one-step FRET substrate of human heparanase.

Carbohydr Polym 2019 Feb 28;205:385-391. Epub 2018 Oct 28.

Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA 23219, USA; Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23219, USA. Electronic address:

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http://dx.doi.org/10.1016/j.carbpol.2018.10.071DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6245667PMC
February 2019

A Unique Nonsaccharide Mimetic of Heparin Hexasaccharide Inhibits Colon Cancer Stem Cells via p38 MAP Kinase Activation.

Mol Cancer Ther 2019 01 18;18(1):51-61. Epub 2018 Oct 18.

Division of Hematology and Oncology, Department of Internal Medicine, Massey Cancer Center, Virginia Commonwealth University, Richmond, Virginia.

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http://dx.doi.org/10.1158/1535-7163.MCT-18-0104DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6332501PMC
January 2019

Inhibition of Herpes Simplex Virus-1 Entry into Human Cells by Nonsaccharide Glycosaminoglycan Mimetics.

ACS Med Chem Lett 2018 Aug 16;9(8):797-802. Epub 2018 Jul 16.

Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, Virginia 23219, United States.

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http://dx.doi.org/10.1021/acsmedchemlett.7b00364DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6088358PMC
August 2018

Lysines and Arginines play non-redundant roles in mediating chemokine-glycosaminoglycan interactions.

Sci Rep 2018 08 16;8(1):12289. Epub 2018 Aug 16.

Department of Biochemistry and Molecular Biology, University of Texas Medical Branch, Galveston, TX, 77555, USA.

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http://dx.doi.org/10.1038/s41598-018-30697-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6095893PMC
August 2018

Novel heparin mimetics reveal cooperativity between exosite 2 and sodium-binding site of thrombin.

Thromb Res 2018 05 17;165:61-67. Epub 2018 Mar 17.

Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23219, United States; Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA 23219, United States. Electronic address:

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http://dx.doi.org/10.1016/j.thromres.2018.03.013DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5943173PMC
May 2018

A small group of sulfated benzofurans induces steady-state submaximal inhibition of thrombin.

Bioorg Med Chem Lett 2018 04 3;28(6):1101-1105. Epub 2018 Feb 3.

Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA, USA; Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bmcl.2018.01.069DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5851871PMC
April 2018

So you think computational approaches to understanding glycosaminoglycan-protein interactions are too dry and too rigid? Think again!

Curr Opin Struct Biol 2018 06 9;50:91-100. Epub 2018 Jan 9.

Department of Medicinal Chemistry & Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA, USA. Electronic address:

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http://dx.doi.org/10.1016/j.sbi.2017.12.004DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6037615PMC
June 2018

Maintaining pH-dependent conformational flexibility of M1 is critical for efficient influenza A virus replication.

Emerg Microbes Infect 2017 Dec 6;6(12):e108. Epub 2017 Dec 6.

Department of Medicinal Chemistry and Institute for Structural Biology, Drug Discovery and Development, School of Pharmacy, Virginia Commonwealth University, Richmond, VA 23298, USA.

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http://dx.doi.org/10.1038/emi.2017.96DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5750462PMC
December 2017

Immobilization alters heparin cleaving properties of heparinase I.

Glycobiology 2017 11;27(11):994-998

Institute for Structural Biology, Drug Discovery and Development.

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http://dx.doi.org/10.1093/glycob/cwx074DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5881678PMC
November 2017

Sulfated dehydropolymer of caffeic acid: In vitro anti-lung cell death activity and in vivo intervention in emphysema induced by VEGF receptor blockade.

Pulm Pharmacol Ther 2017 08 23;45:181-190. Epub 2017 Jun 23.

Department of Pharmaceutics, School of Pharmacy, Virginia Commonwealth University, 410 N, 12th Street, P. O. Box 980533, Richmond, VA 23298, USA. Electronic address:

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http://dx.doi.org/10.1016/j.pupt.2017.06.007DOI Listing
August 2017

Heparin depolymerization by immobilized heparinase: A review.

Int J Biol Macromol 2017 Jun 11;99:721-730. Epub 2017 Mar 11.

Department of Chemical and Life Science Engineering, Virginia Commonwealth University, Richmond, VA 23284-3068, USA.

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https://linkinghub.elsevier.com/retrieve/pii/S01418130163248
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http://dx.doi.org/10.1016/j.ijbiomac.2017.03.036DOI Listing
June 2017

A molecular dynamics-based algorithm for evaluating the glycosaminoglycan mimicking potential of synthetic, homogenous, sulfated small molecules.

PLoS One 2017 9;12(2):e0171619. Epub 2017 Feb 9.

Institute for Structural Biology, Drug Discovery and Development and Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, Virginia, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0171619PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5300208PMC
August 2017

A Hexasaccharide Containing Rare 2-O-Sulfate-Glucuronic Acid Residues Selectively Activates Heparin Cofactor II.

Angew Chem Int Ed Engl 2017 02 26;56(9):2312-2317. Epub 2017 Jan 26.

Department of Medicinal Chemistry and Institute of Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, VA, USA.

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http://dx.doi.org/10.1002/anie.201609541DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5347859PMC
February 2017

Potent, Selective, Allosteric Inhibition of Human Plasmin by Sulfated Non-Saccharide Glycosaminoglycan Mimetics.

J Med Chem 2017 01 5;60(2):641-657. Epub 2017 Jan 5.

Department of Medicinal Chemistry, and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

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http://dx.doi.org/10.1021/acs.jmedchem.6b01474DOI Listing
January 2017

Comparative analysis of INLIGHT™-labeled enzymatically depolymerized heparin by reverse-phase chromatography and high-performance mass spectrometry.

Anal Bioanal Chem 2017 Jan 25;409(2):499-509. Epub 2016 Nov 25.

Institute for Structural Biology, Drug Discovery, and Development, Virginia Commonwealth University (VCU) School of Pharmacy, 800 E. Leigh Street, Suite 212, Richmond, VA, 23219, USA.

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http://dx.doi.org/10.1007/s00216-016-0055-2DOI Listing
January 2017

Broad Spectrum Anti-Influenza Agents by Inhibiting Self-Association of Matrix Protein 1.

Sci Rep 2016 08 30;6:32340. Epub 2016 Aug 30.

Department of Medicinal Chemistry and Institute for Structural Biology, Drug Discovery and Development, School of Pharmacy, Virginia Commonwealth University, Richmond, Virginia, United States of America.

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http://dx.doi.org/10.1038/srep32340DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5004101PMC
August 2016

Estimating glycosaminoglycan-protein interaction affinity: water dominates the specific antithrombin-heparin interaction.

Glycobiology 2016 10 18;26(10):1041-1047. Epub 2016 Jul 18.

Department of Medicinal Chemistry and Institute for Structural Biology, Drug Discovery and Development, School of Pharmacy, Virginia Commonwealth University, PO Box 980133, Richmond, VA 23298, USA

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http://dx.doi.org/10.1093/glycob/cww073DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5072149PMC
October 2016

Molecular Basis of Chemokine CXCL5-Glycosaminoglycan Interactions.

J Biol Chem 2016 09 28;291(39):20539-50. Epub 2016 Jul 28.

From the Department of Biochemistry and Molecular Biology and Sealy Center for Structural Biology and Molecular Biophysics, University of Texas Medical Branch, Galveston, Texas 77555 and

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5034048PMC
http://dx.doi.org/10.1074/jbc.M116.745265DOI Listing
September 2016

Allosteric Inhibition of Factor XIIIa. Non-Saccharide Glycosaminoglycan Mimetics, but Not Glycosaminoglycans, Exhibit Promising Inhibition Profile.

PLoS One 2016 28;11(7):e0160189. Epub 2016 Jul 28.

Department of Medicinal Chemistry & Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, Virginia, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0160189PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4965010PMC
August 2017

Blocking inhibition of prothrombinase by tissue factor pathway inhibitor alpha: a procoagulant property of heparins.

Br J Haematol 2016 10 15;175(1):123-32. Epub 2016 Jun 15.

Blood Research Institute, BloodCenter of Wisconsin, Milwaukee, WI, USA.

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http://dx.doi.org/10.1111/bjh.14182DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5035186PMC
October 2016

Allosteric Partial Inhibition of Monomeric Proteases. Sulfated Coumarins Induce Regulation, not just Inhibition, of Thrombin.

Sci Rep 2016 Apr 7;6:24043. Epub 2016 Apr 7.

Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University, Richmond, Virginia, USA.

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http://dx.doi.org/10.1038/srep24043DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4823711PMC
April 2016

Factor XIa inhibitors: A review of the patent literature.

Expert Opin Ther Pat 2016 ;26(3):323-45

a Department of Medicinal Chemistry & Institute for Structural Biology , Drug Discovery and Development, Virginia Commonwealth University , Richmond , VA 23219 , USA.

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http://www.tandfonline.com/doi/full/10.1517/13543776.2016.11
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http://dx.doi.org/10.1517/13543776.2016.1154045DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4941829PMC
October 2016

A Simple Method for Discovering Druggable, Specific Glycosaminoglycan-Protein Systems. Elucidation of Key Principles from Heparin/Heparan Sulfate-Binding Proteins.

PLoS One 2015 21;10(10):e0141127. Epub 2015 Oct 21.

Institute for Structural Biology, Drug Discovery & Development and Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, Virginia, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0141127PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4619353PMC
June 2016

Solution NMR characterization of chemokine CXCL8/IL-8 monomer and dimer binding to glycosaminoglycans: structural plasticity mediates differential binding interactions.

Biochem J 2015 Nov 14;472(1):121-33. Epub 2015 Sep 14.

Department of Biochemistry and Molecular Biology, The University of Texas Medical Branch, Galveston, TX 77555, U.S.A. Sealy Center for Structural Biology and Molecular Biophysics, The University of Texas Medical Branch, Galveston, TX 77555, U.S.A.

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http://dx.doi.org/10.1042/BJ20150059DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4692082PMC
November 2015

Transforming growth factor-β2 is sequestered in preterm human milk by chondroitin sulfate proteoglycans.

Am J Physiol Gastrointest Liver Physiol 2015 Aug 4;309(3):G171-80. Epub 2015 Jun 4.

Department of Pediatrics, University of Illinois at Chicago, Chicago, Illinois; Department of Pediatrics, Morsani College of Medicine, University of South Florida Health, Tampa, Florida; Department of Molecular Medicine, Morsani College of Medicine, University of South Florida Health, Tampa, Florida;

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http://dx.doi.org/10.1152/ajpgi.00126.2015DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4525106PMC
August 2015

Allosteric inhibition of factor XIa. Sulfated non-saccharide glycosaminoglycan mimetics as promising anticoagulants.

Thromb Res 2015 Aug 22;136(2):379-87. Epub 2015 Apr 22.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23219, United States. Electronic address:

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http://dx.doi.org/10.1016/j.thromres.2015.04.017DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4526391PMC
August 2015

6-Hydroxyflavone and derivatives exhibit potent anti-inflammatory activity among mono-, di- and polyhydroxylated flavones in kidney mesangial cells.

PLoS One 2015 19;10(3):e0116409. Epub 2015 Mar 19.

Department of Nanomedicine and Biopharmaceuticals, College of Life Science and Technology, Huazhong University of Science and Technology, Wuhan, Hubei, China; Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0116409PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4366162PMC
April 2016

Investigation of the heparin-thrombin interaction by dynamic force spectroscopy.

Biochim Biophys Acta 2015 Jun 31;1850(6):1099-106. Epub 2015 Jan 31.

Department of Chemical and Life Science Engineering, Virginia Commonwealth University, Richmond VA 23284, United States. Electronic address:

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http://dx.doi.org/10.1016/j.bbagen.2015.01.016DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4398634PMC
June 2015

Plasmin regulation through allosteric, sulfated, small molecules.

Molecules 2015 Jan 5;20(1):608-24. Epub 2015 Jan 5.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23219, USA.

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http://dx.doi.org/10.3390/molecules20010608DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6272155PMC
January 2015

Preface. Glycosaminoglycans.

Methods Mol Biol 2015 ;1229

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http://dx.doi.org/10.1007/978-1-4939-1714-3DOI Listing
June 2015

A simple, general approach of allosteric coagulation enzyme inhibition through monosulfated hydrophobic scaffolds.

Bioorg Med Chem Lett 2014 Dec 23;24(24):5716-5720. Epub 2014 Oct 23.

Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23219, United States; Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23219, United States.

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http://dx.doi.org/10.1016/j.bmcl.2014.10.059DOI Listing
December 2014

Studying glycosaminoglycan-protein interactions using capillary electrophoresis.

Methods Mol Biol 2015 ;1229:355-75

Department of Physical Sciences, Charleston Southern University, 9200 University Boulevard, North Charleston, SC, 29406, USA,

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http://dx.doi.org/10.1007/978-1-4939-1714-3_28DOI Listing
June 2015

Glycosaminoglycan-protein interaction studies using fluorescence spectroscopy.

Methods Mol Biol 2015 ;1229:335-53

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, 800 E. Leigh Street, Suite 212, Richmond, VA, 23219, USA.

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http://dx.doi.org/10.1007/978-1-4939-1714-3_27DOI Listing
June 2015

Designing "high-affinity, high-specificity" glycosaminoglycan sequences through computerized modeling.

Methods Mol Biol 2015 ;1229:289-314

Department of Medicinal Chemistry, Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, 800 E. Leigh Street, Suite 212, Richmond, VA, 23298, USA.

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http://dx.doi.org/10.1007/978-1-4939-1714-3_24DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4452111PMC
June 2015

Synthesis of glycosaminoglycan mimetics through sulfation of polyphenols.

Methods Mol Biol 2015 ;1229:49-67

Department of Medicinal Chemistry, Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, 800 E. Leigh Street, Suite 212, Richmond, VA, 23219, USA.

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http://link.springer.com/10.1007/978-1-4939-1714-3_7
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http://dx.doi.org/10.1007/978-1-4939-1714-3_7DOI Listing
June 2015

Crystal structures of influenza A virus matrix protein M1: variations on a theme.

PLoS One 2014 8;9(10):e109510. Epub 2014 Oct 8.

Department of Medicinal Chemistry, School of Pharmacy and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0109510PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4190115PMC
October 2015

Sulfated low molecular weight lignins, allosteric inhibitors of coagulation proteinases via the heparin binding site, significantly alter the active site of thrombin and factor xa compared to heparin.

Thromb Res 2014 Nov 6;134(5):1123-9. Epub 2014 Sep 6.

Department of Medicinal Chemistry, Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia.

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http://dx.doi.org/10.1016/j.thromres.2014.08.024DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4253681PMC
November 2014

Substantial non-electrostatic forces are needed to induce allosteric disruption of thrombin's active site through exosite 2.

Biochem Biophys Res Commun 2014 Sep 6;452(3):813-6. Epub 2014 Sep 6.

Institute for Structural Biology & Drug Discovery and Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23298, United States. Electronic address:

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http://dx.doi.org/10.1016/j.bbrc.2014.09.003DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4179500PMC
September 2014

Toward a robust computational screening strategy for identifying glycosaminoglycan sequences that display high specificity for target proteins.

Glycobiology 2014 Dec 21;24(12):1323-33. Epub 2014 Jul 21.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, 800 E. Leigh Street, Suite 212, Richmond, VA 23219, USA

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http://dx.doi.org/10.1093/glycob/cwu077DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4296175PMC
December 2014

Synthetic, non-saccharide, glycosaminoglycan mimetics selectively target colon cancer stem cells.

ACS Chem Biol 2014 Aug 26;9(8):1826-33. Epub 2014 Jun 26.

Hunter Holmes McGuire VA Medical Center, Richmond, Virginia 23249, United States.

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http://dx.doi.org/10.1021/cb500402fDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4136679PMC
August 2014

Discovery methodology for the development of direct factor VIIa inhibitors.

Expert Opin Drug Discov 2014 Aug 31;9(8):859-72. Epub 2014 May 31.

University of Pittsburgh Medical Center, Heart and Vascular Institute Pittsburgh, Department of Cardiology , Scaife Hall, Suite B-571.3, 200 Lothrop Street, Pittsburgh, PA 15213 , USA +1 412 647 3429 ; +1 412 647 0481 ;

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http://dx.doi.org/10.1517/17460441.2014.923398DOI Listing
August 2014

Designing allosteric inhibitors of factor XIa. Lessons from the interactions of sulfated pentagalloylglucopyranosides.

J Med Chem 2014 Jun 29;57(11):4805-18. Epub 2014 May 29.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University , 800 E. Leigh Street, Suite 212, Richmond, Virginia 23219, United States.

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http://dx.doi.org/10.1021/jm500311eDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4216218PMC
June 2014

Sulfated caffeic acid dehydropolymer attenuates elastase and cigarette smoke extract-induced emphysema in rats: sustained activity and a need of pulmonary delivery.

Lung 2014 Aug 16;192(4):481-92. Epub 2014 May 16.

Department of Pharmaceutics, School of Pharmacy, Virginia Commonwealth University, 410 N. 12th Street, 980533, Richmond, VA, 23298-0533, USA,

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http://dx.doi.org/10.1007/s00408-014-9597-2DOI Listing
August 2014

Allosteric inhibition of human factor XIa: discovery of monosulfated benzofurans as a class of promising inhibitors.

J Med Chem 2014 Apr 7;57(8):3559-69. Epub 2014 Apr 7.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

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http://dx.doi.org/10.1021/jm5002698DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4317055PMC
April 2014

Recent advances on plasmin inhibitors for the treatment of fibrinolysis-related disorders.

Med Res Rev 2014 Nov 21;34(6):1168-216. Epub 2014 Mar 21.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia.

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http://dx.doi.org/10.1002/med.21315DOI Listing
November 2014

Targeting the GPIbα binding site of thrombin to simultaneously induce dual anticoagulant and antiplatelet effects.

J Med Chem 2014 Apr 25;57(7):3030-9. Epub 2014 Mar 25.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

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http://dx.doi.org/10.1021/jm4020026DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4203406PMC
April 2014

A nanosensor for ultrasensitive detection of oversulfated chondroitin sulfate contaminant in heparin.

J Am Chem Soc 2014 Jan 6;136(2):554-7. Epub 2014 Jan 6.

Departments of Medicinal Chemistry and Bioengineering, University of Utah , Salt Lake City, Utah 84112, United States.

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http://dx.doi.org/10.1021/ja409170zDOI Listing
January 2014

An update on recent patents on thrombin inhibitors (2010 - 2013).

Expert Opin Ther Pat 2014 Jan 8;24(1):47-67. Epub 2013 Oct 8.

Virginia Commonwealth University, Institute for Structural Biology and Drug Discovery, Department of Medicinal Chemistry , 800 East Leigh Street, Suite 212, PO Box 980133, Richmond, VA 23219 , USA +1 804 828 7328 ; +1 804 827 3664 ;

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http://dx.doi.org/10.1517/13543776.2014.845169DOI Listing
January 2014

The promise of sulfated synthetic small molecules as modulators of glycosaminoglycan function.

Authors:
Umesh R Desai

Future Med Chem 2013 Aug;5(12):1363-6

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http://dx.doi.org/10.4155/fmc.13.117DOI Listing
August 2013

Designing allosteric regulators of thrombin. Exosite 2 features multiple subsites that can be targeted by sulfated small molecules for inducing inhibition.

J Med Chem 2013 Jun 13;56(12):5059-70. Epub 2013 Jun 13.

Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, Virginia 23219, USA.

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http://dx.doi.org/10.1021/jm400369qDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3717983PMC
June 2013

Discovery of allosteric modulators of factor XIa by targeting hydrophobic domains adjacent to its heparin-binding site.

J Med Chem 2013 Mar 18;56(6):2415-28. Epub 2013 Mar 18.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia 23298, USA.

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http://dx.doi.org/10.1021/jm301757vDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3625964PMC
March 2013

Sulfation patterns determine cellular internalization of heparin-like polysaccharides.

Mol Pharm 2013 Apr 27;10(4):1442-9. Epub 2013 Feb 27.

Department of Bioengineering, University of Utah, Salt Lake City, Utah 84112, USA.

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http://dx.doi.org/10.1021/mp300679aDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685167PMC
April 2013

Sulfated pentagalloylglucoside is a potent, allosteric, and selective inhibitor of factor XIa.

J Med Chem 2013 Feb 28;56(3):867-78. Epub 2013 Jan 28.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia 23219, USA.

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http://dx.doi.org/10.1021/jm301338qDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3574227PMC
February 2013

Novel low molecular weight lignins as potential anti-emphysema agents: In vitro triple inhibitory activity against elastase, oxidation and inflammation.

Pulm Pharmacol Ther 2013 Apr 29;26(2):296-304. Epub 2012 Dec 29.

Department of Pharmaceutics, School of Pharmacy, Virginia Commonwealth University, 410 N. 12th Street, P.O. Box 980533, Richmond, VA 23298-0533, USA.

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http://dx.doi.org/10.1016/j.pupt.2012.12.009DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3581723PMC
April 2013

On scaffold hopping: challenges in the discovery of sulfated small molecules as mimetics of glycosaminoglycans.

Bioorg Med Chem Lett 2013 Jan 24;23(1):355-9. Epub 2012 Oct 24.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23219, United States.

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http://dx.doi.org/10.1016/j.bmcl.2012.10.079DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3525718PMC
January 2013

On the specificity of heparin/heparan sulfate binding to proteins. Anion-binding sites on antithrombin and thrombin are fundamentally different.

PLoS One 2012 12;7(11):e48632. Epub 2012 Nov 12.

Department of Medicinal Chemistry and Institute of Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0048632PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3495972PMC
May 2013

Dynamic affinity chromatography in the separation of sulfated lignins binding to thrombin.

J Chromatogr B Analyt Technol Biomed Life Sci 2012 Nov 2;908:45-51. Epub 2012 Oct 2.

Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA, United States.

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http://dx.doi.org/10.1016/j.jchromb.2012.09.036DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4099362PMC
November 2012

The compensatory G88R change is essential in restoring the normal functions of influenza A/WSN/33 virus matrix protein 1 with a disrupted nuclear localization signal.

J Virol 2013 Jan 17;87(1):345-53. Epub 2012 Oct 17.

Division of Viral Products, Office of Vaccines Research and Review, Center for Biologics Evaluation and Research, United States Food and Drug Administration, Bethesda, Maryland, USA.

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http://jvi.asm.org/cgi/doi/10.1128/JVI.02024-12
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http://dx.doi.org/10.1128/JVI.02024-12DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3536423PMC
January 2013

Designing allosteric regulators of thrombin. Monosulfated benzofuran dimers selectively interact with Arg173 of exosite 2 to induce inhibition.

J Med Chem 2012 Aug 25;55(15):6888-97. Epub 2012 Jul 25.

Department of Medicinal Chemistry and ‡Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

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http://dx.doi.org/10.1021/jm300670qDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3416887PMC
August 2012

Potent direct inhibitors of factor Xa based on the tetrahydroisoquinoline scaffold.

Eur J Med Chem 2012 Aug 23;54:771-83. Epub 2012 Jun 23.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23298, USA.

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http://dx.doi.org/10.1016/j.ejmech.2012.06.032DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3408863PMC
August 2012

Electronically Rich N-Substituted Tetrahydroisoquinoline 3-Carboxylic Acid Esters: Concise Synthesis and Conformational Studies.

Tetrahedron 2012 Feb 10;68(8):2027-2040. Epub 2012 Jan 10.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23219.

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http://dx.doi.org/10.1016/j.tet.2012.01.005DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3365611PMC
February 2012

Discovery of novel sulfonated small molecules that inhibit vascular tube formation.

Bioorg Med Chem Lett 2012 Jul 16;22(13):4467-70. Epub 2012 Apr 16.

Department of Bioengineering, University of Utah, Salt Lake City, UT 84112, USA.

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http://dx.doi.org/10.1016/j.bmcl.2012.04.014DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3405149PMC
July 2012

Sulfated, low molecular weight lignins inhibit a select group of heparin-binding serine proteases.

Biochem Biophys Res Commun 2012 Jan 1;417(1):382-6. Epub 2011 Dec 1.

Department of Medicinal Chemistry, Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23298, United States.

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http://dx.doi.org/10.1016/j.bbrc.2011.11.122DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3259278PMC
January 2012

Serpin-glycosaminoglycan interactions.

Methods Enzymol 2011 ;501:105-37

Department of Pathology and Laboratory Medicine, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, USA.

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http://dx.doi.org/10.1016/B978-0-12-385950-1.00007-9DOI Listing
March 2012

Linear polyalkylamines as fingerprinting agents in capillary electrophoresis of low-molecular-weight heparins and glycosaminoglycans.

Electrophoresis 2011 Nov 17;32(21):3070-7. Epub 2011 Oct 17.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23219, USA.

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http://doi.wiley.com/10.1002/elps.201100175
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http://dx.doi.org/10.1002/elps.201100175DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3516877PMC
November 2011

Identification of the site of binding of sulfated, low molecular weight lignins on thrombin.

Biochem Biophys Res Commun 2011 Sep 27;413(2):348-52. Epub 2011 Aug 27.

Department of Medicinal Chemistry, Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, VA 23298, United States.

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http://dx.doi.org/10.1016/j.bbrc.2011.08.102DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3183121PMC
September 2011

Designing nonsaccharide, allosteric activators of antithrombin for accelerated inhibition of factor Xa.

J Med Chem 2011 Sep 12;54(17):6125-38. Epub 2011 Aug 12.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia 23298, USA.

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http://pubs.acs.org/doi/abs/10.1021/jm2008387
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http://dx.doi.org/10.1021/jm2008387DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3165067PMC
September 2011

Interaction of thrombin with sucrose octasulfate.

Biochemistry 2011 Aug 18;50(32):6973-82. Epub 2011 Jul 18.

Departments of Medicinal Chemistry and Biochemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia 23219, United States.

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http://dx.doi.org/10.1021/bi2004526DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3172994PMC
August 2011

Rational design of potent, small, synthetic allosteric inhibitors of thrombin.

J Med Chem 2011 Aug 18;54(15):5522-31. Epub 2011 Jul 18.

Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, Virginia 23219, United States.

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http://dx.doi.org/10.1021/jm2005767DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3150610PMC
August 2011

Understanding Dermatan Sulfate-Heparin Cofactor II Interaction through Virtual Library Screening.

ACS Med Chem Lett 2010 Sep 14;1(6):281-285. Epub 2010 Jun 14.

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, Richmond, Virginia 23298-0540.

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http://dx.doi.org/10.1021/ml100048yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2936258PMC
September 2010

Chemical Sulfation of Small Molecules - Advances and Challenges.

Tetrahedron 2010 Apr;66(16):2907-2918

800 E. Leigh Street, Suite 212, Institute for Structural Biology and Drug Discovery and Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, Virginia 23219.

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http://dx.doi.org/10.1016/j.tet.2010.02.015DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2913517PMC
April 2010

Nonsulfated, cinnamic acid-based lignins are potent antagonists of HSV-1 entry into cells.

Biomacromolecules 2010 May;11(5):1412-6

Department of Medicinal Chemistry and Institute for Structural Biology and Drug Discovery, Virginia Commonwealth University, 800 East Leigh Street, Suite 212, Richmond, Virginia 23219, USA.

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http://pubs.acs.org/doi/abs/10.1021/bm100161u
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2892273PMC
May 2010