Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation

Allen, William J.; Yi, Hyun Ah; Gochin, Miriam; Jacobs, Amy; Rizzo, Robert C.

doi:10.1016/j.bmcl.2015.04.067

Title: Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation

Authors:: Allen, William J.; Yi, Hyun Ah; Gochin, Miriam; Jacobs, Amy; Rizzo, Robert C.

Publication Date:: Wed Jul 01 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1251012

Grant/Contract Number:: AC02-98CH10886

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Bioorganic and Medicinal Chemistry Letters

Additional Journal Information:: Journal Name: Bioorganic and Medicinal Chemistry Letters Journal Volume: 25 Journal Issue: 14; Journal ID: ISSN 0960-894X

Publisher:: Elsevier

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Allen, William J., Yi, Hyun Ah, Gochin, Miriam, Jacobs, Amy, and Rizzo, Robert C. Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation.  United Kingdom: N. p., 2015. 
Web.  doi:10.1016/j.bmcl.2015.04.067.

Copy to clipboard


                    Allen, William J., Yi, Hyun Ah, Gochin, Miriam, Jacobs, Amy, & Rizzo, Robert C. Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation.  United Kingdom.  https://doi.org/10.1016/j.bmcl.2015.04.067

Copy to clipboard


                    Allen, William J., Yi, Hyun Ah, Gochin, Miriam, Jacobs, Amy, and Rizzo, Robert C. Wed .  
"Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation".  United Kingdom.  https://doi.org/10.1016/j.bmcl.2015.04.067.

Copy to clipboard


                    
@article{osti_1251012,

  title        = {Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation},

  author       = {Allen, William J. and Yi, Hyun Ah and Gochin, Miriam and Jacobs, Amy and Rizzo, Robert C.},

  abstractNote = {},

  doi          = {10.1016/j.bmcl.2015.04.067},

  journal      = {Bioorganic and Medicinal Chemistry Letters},

  number       = 14,

  volume       = 25,

  place        = {United Kingdom},

  year         = {Wed Jul 01 00:00:00 EDT 2015},

  month        = {Wed Jul 01 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.bmcl.2015.04.067

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 23 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons
journal, May 2011

Balius, Trent E.; Mukherjee, Sudipto; Rizzo, Robert C.
Journal of Computational Chemistry, Vol. 32, Issue 10
DOI: 10.1002/jcc.21814

Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
journal, January 1996

Brown, Robert D.; Martin, Yvonne C.
Journal of Chemical Information and Computer Sciences, Vol. 36, Issue 3
DOI: 10.1021/ci9501047

Model for the structure of the HIV gp41 ectodomain: insight into the intermolecular interactions of the gp41 loop
journal, May 2001

Caffrey, Michael
Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease, Vol. 1536, Issue 2-3
DOI: 10.1016/S0925-4439(01)00042-4

HIV-1 Membrane Fusion
journal, October 2000

Doms, Robert W.; Moore, John P.
Journal of Cell Biology, Vol. 151, Issue 2
DOI: 10.1083/jcb.151.2.F9

Insights into the mechanism of HIV-1 envelope induced membrane fusion as revealed by its inhibitory peptides
journal, January 2011

Ashkenazi, Avraham; Shai, Yechiel
European Biophysics Journal, Vol. 40, Issue 4
DOI: 10.1007/s00249-010-0666-z

Footprint-based identification of viral entry inhibitors targeting HIVgp41
journal, April 2012

Holden, Patrick M.; Kaur, Harmeet; Goyal, Rashi
Bioorganic & Medicinal Chemistry Letters, Vol. 22, Issue 8
DOI: 10.1016/j.bmcl.2012.02.017

A Bioassay for HIV-1 Based on Env-CD4 Interaction
journal, November 1990

Ciminale, Vincenzo; Felber, Barbara K.; Campbell, Mel
AIDS Research and Human Retroviruses, Vol. 6, Issue 11
DOI: 10.1089/aid.1990.6.1281

A Suite of Modular Fluorescence Assays Interrogate the Human Immunodeficiency Virus Glycoprotein-41 Coiled Coil and Assist in Determining Binding Mechanism of Low Molecular Weight Fusion Inhibitors
journal, October 2012

Gochin, Miriam
ASSAY and Drug Development Technologies, Vol. 10, Issue 5
DOI: 10.1089/adt.2012.464

Emergence of Resistant Human Immunodeficiency Virus Type 1 in Patients Receiving Fusion Inhibitor (T-20) Monotherapy
journal, June 2002

Wei, X.; Decker, J. M.; Liu, H.
Antimicrobial Agents and Chemotherapy, Vol. 46, Issue 6
DOI: 10.1128/AAC.46.6.1896-1905.2002

Evidence that Ecotropic Murine Leukemia Virus Contamination in TZM-bl Cells Does Not Affect the Outcome of Neutralizing Antibody Assays with Human Immunodeficiency Virus Type 1
journal, May 2009

Platt, Emily J.; Bilska, Miroslawa; Kozak, Susan L.
Journal of Virology, Vol. 83, Issue 16
DOI: 10.1128/JVI.00709-09

Development of Peptide and Small-Molecule HIV-1 Fusion Inhibitors that Target gp41
journal, September 2010

Cai, Lifeng; Jiang, Shibo
ChemMedChem, Vol. 5, Issue 11
DOI: 10.1002/cmdc.201000289

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure
journal, April 1988

DesJarlais, Renee L.; Sheridan, Robert P.; Seibel, George L.
Journal of Medicinal Chemistry, Vol. 31, Issue 4
DOI: 10.1021/jm00399a006

A Synthetic Peptide from HIV-1 gp41 Is a Potent Inhibitor of Virus-Mediated Cell—Cell Fusion
journal, November 1993

Wild, Carl; Greenwell, Teresa; Matthews, Thomas
AIDS Research and Human Retroviruses, Vol. 9, Issue 11
DOI: 10.1089/aid.1993.9.1051

Strategies for lead discovery: Application of footprint similarity targeting HIVgp41
journal, January 2014

Holden, Patrick M.; Allen, William J.; Gochin, Miriam
Bioorganic & Medicinal Chemistry, Vol. 22, Issue 1
DOI: 10.1016/j.bmc.2013.10.022

Design of a Novel Peptide Inhibitor of HIV Fusion That Disrupts the Internal Trimeric Coiled-coil of gp41
journal, April 2002

Bewley, Carole A.; Louis, John M.; Ghirlando, Rodolfo
Journal of Biological Chemistry, Vol. 277, Issue 16
DOI: 10.1074/jbc.M201453200

Peptides Trap the Human Immunodeficiency Virus Type 1 Envelope Glycoprotein Fusion Intermediate at Two Sites
journal, February 2003

He, Yong; Vassell, Russell; Zaitseva, Marina
Journal of Virology, Vol. 77, Issue 3
DOI: 10.1128/JVI.77.3.1666-1671.2003

Comparison of simple potential functions for simulating liquid water
journal, July 1983

Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
The Journal of Chemical Physics, Vol. 79, Issue 2
DOI: 10.1063/1.445869

DOCK 6: Impact of new features and current docking performance
journal, April 2015

Allen, William J.; Balius, Trent E.; Mukherjee, Sudipto
Journal of Computational Chemistry, Vol. 36, Issue 15
DOI: 10.1002/jcc.23905

Computer-Aided Approaches for Targeting HIVgp41
journal, August 2012

Allen, William J.; Rizzo, Robert C.
Biology, Vol. 1, Issue 2
DOI: 10.3390/biology1020311

Sifuvirtide, a potent HIV fusion inhibitor peptide
journal, May 2009

Wang, Rui-Rui; Yang, Liu-Meng; Wang, Yun-Hua
Biochemical and Biophysical Research Communications, Vol. 382, Issue 3
DOI: 10.1016/j.bbrc.2009.03.057

Mechanisms of Viral Membrane Fusion and Its Inhibition
journal, June 2001

Eckert, Debra M.; Kim, Peter S.
Annual Review of Biochemistry, Vol. 70, Issue 1
DOI: 10.1146/annurev.biochem.70.1.777

Synergistic Inhibition of HIV-1 Envelope-Mediated Membrane Fusion by Inhibitors Targeting the N and C-Terminal Heptad Repeats of gp41
journal, December 2006

Gustchina, Elena; Louis, John M.; Bewley, Carole A.
Journal of Molecular Biology, Vol. 364, Issue 3
DOI: 10.1016/j.jmb.2006.09.017

HIV-1 gp41 as a Target for Viral Entry Inhibition
journal, June 2004

Root, Michael; Steger, H.
Current Pharmaceutical Design, Vol. 10, Issue 15
DOI: 10.2174/1381612043384448

Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20
journal, May 2010

McGillick, Brian E.; Balius, Trent E.; Mukherjee, Sudipto
Biochemistry, Vol. 49, Issue 17
DOI: 10.1021/bi901915g

ZINC: A Free Tool to Discover Chemistry for Biology
journal, June 2012

Irwin, John J.; Sterling, Teague; Mysinger, Michael M.
Journal of Chemical Information and Modeling, Vol. 52, Issue 7
DOI: 10.1021/ci3001277

Grid-based molecular footprint comparison method for docking and de novo design: Application to HIVgp41
journal, February 2013

Balius, Trent E.; Allen, William J.; Mukherjee, Sudipto
Journal of Computational Chemistry, Vol. 34, Issue 14
DOI: 10.1002/jcc.23245

Evaluation of DOCK 6 as a pose generation and database enrichment tool
journal, May 2012

Brozell, Scott R.; Mukherjee, Sudipto; Balius, Trent E.
Journal of Computer-Aided Molecular Design, Vol. 26, Issue 6
DOI: 10.1007/s10822-012-9565-y

Development and testing of a general amber force field
journal, January 2004

Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
Journal of Computational Chemistry, Vol. 25, Issue 9
DOI: 10.1002/jcc.20035

A synthetic peptide inhibitor of human immunodeficiency virus replication: correlation between solution structure and viral inhibition.
journal, November 1992

Wild, C.; Oas, T.; McDanal, C.
Proceedings of the National Academy of Sciences, Vol. 89, Issue 21
DOI: 10.1073/pnas.89.21.10537

A trimeric structural domain of the HIV-1 transmembrane glycoprotein
journal, December 1995

Lu, Min; Blacklow, Stephen C.; Kim, Peter S.
Nature Structural & Molecular Biology, Vol. 2, Issue 12
DOI: 10.1038/nsb1295-1075

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
journal, March 2001

Lipinski, Christopher A.; Lombardo, Franco; Dominy, Beryl W.
Advanced Drug Delivery Reviews, Vol. 46, Issue 1-3
DOI: 10.1016/S0169-409X(00)00129-0

Effects of CCR5 and CD4 Cell Surface Concentrations on Infections by Macrophagetropic Isolates of Human Immunodeficiency Virus Type 1
journal, April 1998

Platt, Emily J.; Wehrly, Kathy; Kuhmann, Shawn E.
Journal of Virology, Vol. 72, Issue 4
DOI: 10.1128/JVI.72.4.2855-2864.1998

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method
journal, January 2000

Jakalian, Araz; Bush, Bruce L.; Jack, David B.
Journal of Computational Chemistry, Vol. 21, Issue 2
DOI: 10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P

Core Structure of gp41 from the HIV Envelope Glycoprotein
journal, April 1997

Chan, David C.; Fass, Deborah; Berger, James M.
Cell, Vol. 89, Issue 2
DOI: 10.1016/S0092-8674(00)80205-6

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
journal, October 2002

Jakalian, Araz; Jack, David B.; Bayly, Christopher I.
Journal of Computational Chemistry, Vol. 23, Issue 16
DOI: 10.1002/jcc.10128

Targeting Fatty Acid Binding Protein (FABP) Anandamide Transporters – A Novel Strategy for Development of Anti-Inflammatory and Anti-Nociceptive Drugs
journal, December 2012

Berger, William T.; Ralph, Brian P.; Kaczocha, Martin
PLoS ONE, Vol. 7, Issue 12
DOI: 10.1371/journal.pone.0050968

Structure-Based Identification of Small Molecule Antiviral Compounds Targeted to the gp41 Core Structure of the Human Immunodeficiency Virus Type 1
journal, August 1999

Debnath, Asim Kumar; Radigan, Lin; Jiang, Shibo
Journal of Medicinal Chemistry, Vol. 42, Issue 17
DOI: 10.1021/jm990154t

DOCK 6: Combining techniques to model RNA-small molecule complexes
journal, April 2009

Lang, P. T.; Brozell, S. R.; Mukherjee, S.
RNA, Vol. 15, Issue 6
DOI: 10.1261/rna.1563609

Identification of Gammaretroviruses Constitutively Released from Cell Lines Used for Human Immunodeficiency Virus Research
journal, October 2008

Takeuchi, Yasuhiro; McClure, Myra O.; Pizzato, Massimo
Journal of Virology, Vol. 82, Issue 24
DOI: 10.1128/JVI.01726-08

Similar Records in DOE PAGES and OSTI.GOV collections:

Structure-based identification of inhibitors targeting obstruction of the HIVgp41 N-heptad repeat trimer

Journal Article McGee, Jr., T. Dwight ; Yi, Hyun Ah ; Allen, William J. ; ... - Bioorganic and Medicinal Chemistry Letters
Cited by 8
https://doi.org/10.1016/j.bmcl.2017.05.020
Recombinant protein of heptad-repeat HR212, a stable fusion inhibitor with potent anti-HIV action in vitro

Journal Article Pang, Wei ; Laboratory of Molecular Immunopharmacology, Key Laboratory of Animal Models and Human Disease Mechanisms, Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223 ; Graduate School of the Chinese Academy of Sciences, Beijing 100039 ; ... - Virology

HR212, a recombinant protein expressed in Escherichia coli, has been previously reported to inhibit HIV-1 membrane fusion at low nanomolar level. Here we report that HR212 is effective in blocking laboratory strain HIV-1{sub IIIB} entry and replication with EC{sub 50} values of 3.92 {+-} 0.62 and 6.59 {+-} 1.74 nM, respectively, and inhibiting infection by clinic isolate HIV-1{sub KM018} with EC{sub 50} values of 44.44 {+-} 10.20 nM, as well as suppressing HIV-1-induced cytopathic effect with an EC{sub 50} value of 3.04 {+-} 1.20 nM. It also inhibited HIV-2{sub ROD} and HIV-2{sub CBL-20} entry and replication in the {mu}M range.more »« less
https://doi.org/10.1016/j.virol.2008.04.013
Antiparallel Four-Stranded Coiled Coil Specified by a 3-3-1 Hyrdrophobic Heptad Repeat

Journal Article Deng, Y ; Liu, J ; Zheng, Q ; ... - Structure

Coiled-coil sequences in proteins commonly share a seven-amino acid repeat with nonpolar side chains at the first (a) and fourth (d) positions. We investigate here the role of a 3-3-1 hydrophobic repeat containing nonpolar amino acids at the a, d, and g positions in determining the structures of coiled coils using mutants of the GCN4 leucine zipper dimerization domain. When three charged residues at the g positions in the parental sequence are replaced by nonpolar alanine or valine side chains, stable four-helix structures result. The X-ray crystal structures of the tetramers reveal antiparallel, four-stranded coiled coils in which the a,more »« less
https://doi.org/10.1016/j.str.2005.10.010
Structures and Polymorphic Interactions of Two Heptad-Repeat Regions of the SARS Virus S2 Protein

Journal Article Deng, Y ; Liu, J ; Zheng, Q ; ... - Structure

Entry of SARS coronavirus into its target cell requires large-scale structural transitions in the viral spike (S) glycoprotein in order to induce fusion of the virus and cell membranes. Here we describe the identification and crystal structures of four distinct a-helical domains derived from the highly conserved heptad-repeat (HR) regions of the S2 fusion subunit. The four domains are an antiparallel four-stranded coiled coil, a parallel trimeric coiled coil, a four-helix bundle, and a six-helix bundle that is likely the final fusogenic form of the protein. When considered together, the structural and thermodynamic features of the four domains suggest amore »« less
https://doi.org/10.1016/j.str.2006.03.007
The heptad repeats region is essential for AcMNPV P10 filament formation and not the proline-rich or the C-terminus basic regions

Journal Article Chunsheng, Dong ; Fei, Deng ; Dan, Li ; ... - Virology

Baculovirus P10 protein is a small conserved protein and is expressed as bundles of filaments in the host cell during the late phase of virus infection. So far the published results on the domain responsible for filament structural formation have been contradictory. Electron microscopy revealed that the C-terminus basic region was involved in filament structural formation in the Autographa californica multiple nucleocapsid nucleopolyhedrovirus (AcMNPV) [van Oers, M.M., Flipsen, J.T., Reusken, C.B., Sliwinsky, E.L., Vlak, J.M., 1993. Functional domains of the p10 protein of Autographa californica nuclear polyhedorsis virus. J. Gen. Virol. 74, 563-574.]. While in the Helicoverpa armigera nucleopolyhedrovirus (HearNPV),more »« less
https://doi.org/10.1016/j.virol.2007.03.051

Similar Records

Title: Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation

Citation Formats

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons journal, May 2011

Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection journal, January 1996

Model for the structure of the HIV gp41 ectodomain: insight into the intermolecular interactions of the gp41 loop journal, May 2001

HIV-1 Membrane Fusion journal, October 2000

Insights into the mechanism of HIV-1 envelope induced membrane fusion as revealed by its inhibitory peptides journal, January 2011

Footprint-based identification of viral entry inhibitors targeting HIVgp41 journal, April 2012

A Bioassay for HIV-1 Based on Env-CD4 Interaction journal, November 1990

A Suite of Modular Fluorescence Assays Interrogate the Human Immunodeficiency Virus Glycoprotein-41 Coiled Coil and Assist in Determining Binding Mechanism of Low Molecular Weight Fusion Inhibitors journal, October 2012

Emergence of Resistant Human Immunodeficiency Virus Type 1 in Patients Receiving Fusion Inhibitor (T-20) Monotherapy journal, June 2002

Evidence that Ecotropic Murine Leukemia Virus Contamination in TZM-bl Cells Does Not Affect the Outcome of Neutralizing Antibody Assays with Human Immunodeficiency Virus Type 1 journal, May 2009

Development of Peptide and Small-Molecule HIV-1 Fusion Inhibitors that Target gp41 journal, September 2010

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure journal, April 1988

A Synthetic Peptide from HIV-1 gp41 Is a Potent Inhibitor of Virus-Mediated Cell—Cell Fusion journal, November 1993

Strategies for lead discovery: Application of footprint similarity targeting HIVgp41 journal, January 2014

Design of a Novel Peptide Inhibitor of HIV Fusion That Disrupts the Internal Trimeric Coiled-coil of gp41 journal, April 2002

Peptides Trap the Human Immunodeficiency Virus Type 1 Envelope Glycoprotein Fusion Intermediate at Two Sites journal, February 2003

Comparison of simple potential functions for simulating liquid water journal, July 1983

DOCK 6: Impact of new features and current docking performance journal, April 2015

Computer-Aided Approaches for Targeting HIVgp41 journal, August 2012

Sifuvirtide, a potent HIV fusion inhibitor peptide journal, May 2009

Mechanisms of Viral Membrane Fusion and Its Inhibition journal, June 2001

Synergistic Inhibition of HIV-1 Envelope-Mediated Membrane Fusion by Inhibitors Targeting the N and C-Terminal Heptad Repeats of gp41 journal, December 2006

HIV-1 gp41 as a Target for Viral Entry Inhibition journal, June 2004

Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20 journal, May 2010

ZINC: A Free Tool to Discover Chemistry for Biology journal, June 2012

Grid-based molecular footprint comparison method for docking and de novo design: Application to HIVgp41 journal, February 2013

Evaluation of DOCK 6 as a pose generation and database enrichment tool journal, May 2012

Development and testing of a general amber force field journal, January 2004

A synthetic peptide inhibitor of human immunodeficiency virus replication: correlation between solution structure and viral inhibition. journal, November 1992

A trimeric structural domain of the HIV-1 transmembrane glycoprotein journal, December 1995

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1 journal, March 2001

Effects of CCR5 and CD4 Cell Surface Concentrations on Infections by Macrophagetropic Isolates of Human Immunodeficiency Virus Type 1 journal, April 1998

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method journal, January 2000

Core Structure of gp41 from the HIV Envelope Glycoprotein journal, April 1997

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation journal, October 2002

Targeting Fatty Acid Binding Protein (FABP) Anandamide Transporters – A Novel Strategy for Development of Anti-Inflammatory and Anti-Nociceptive Drugs journal, December 2012

Structure-Based Identification of Small Molecule Antiviral Compounds Targeted to the gp41 Core Structure of the Human Immunodeficiency Virus Type 1 journal, August 1999

DOCK 6: Combining techniques to model RNA-small molecule complexes journal, April 2009

Identification of Gammaretroviruses Constitutively Released from Cell Lines Used for Human Immunodeficiency Virus Research journal, October 2008

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons
journal, May 2011

Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
journal, January 1996

Model for the structure of the HIV gp41 ectodomain: insight into the intermolecular interactions of the gp41 loop
journal, May 2001

HIV-1 Membrane Fusion
journal, October 2000

Insights into the mechanism of HIV-1 envelope induced membrane fusion as revealed by its inhibitory peptides
journal, January 2011

Footprint-based identification of viral entry inhibitors targeting HIVgp41
journal, April 2012

A Bioassay for HIV-1 Based on Env-CD4 Interaction
journal, November 1990

A Suite of Modular Fluorescence Assays Interrogate the Human Immunodeficiency Virus Glycoprotein-41 Coiled Coil and Assist in Determining Binding Mechanism of Low Molecular Weight Fusion Inhibitors
journal, October 2012

Emergence of Resistant Human Immunodeficiency Virus Type 1 in Patients Receiving Fusion Inhibitor (T-20) Monotherapy
journal, June 2002

Evidence that Ecotropic Murine Leukemia Virus Contamination in TZM-bl Cells Does Not Affect the Outcome of Neutralizing Antibody Assays with Human Immunodeficiency Virus Type 1
journal, May 2009

Development of Peptide and Small-Molecule HIV-1 Fusion Inhibitors that Target gp41
journal, September 2010

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure
journal, April 1988

A Synthetic Peptide from HIV-1 gp41 Is a Potent Inhibitor of Virus-Mediated Cell—Cell Fusion
journal, November 1993

Strategies for lead discovery: Application of footprint similarity targeting HIVgp41
journal, January 2014

Design of a Novel Peptide Inhibitor of HIV Fusion That Disrupts the Internal Trimeric Coiled-coil of gp41
journal, April 2002

Peptides Trap the Human Immunodeficiency Virus Type 1 Envelope Glycoprotein Fusion Intermediate at Two Sites
journal, February 2003

Comparison of simple potential functions for simulating liquid water
journal, July 1983

DOCK 6: Impact of new features and current docking performance
journal, April 2015

Computer-Aided Approaches for Targeting HIVgp41
journal, August 2012

Sifuvirtide, a potent HIV fusion inhibitor peptide
journal, May 2009

Mechanisms of Viral Membrane Fusion and Its Inhibition
journal, June 2001

Synergistic Inhibition of HIV-1 Envelope-Mediated Membrane Fusion by Inhibitors Targeting the N and C-Terminal Heptad Repeats of gp41
journal, December 2006

HIV-1 gp41 as a Target for Viral Entry Inhibition
journal, June 2004

Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20
journal, May 2010

ZINC: A Free Tool to Discover Chemistry for Biology
journal, June 2012

Grid-based molecular footprint comparison method for docking and de novo design: Application to HIVgp41
journal, February 2013

Evaluation of DOCK 6 as a pose generation and database enrichment tool
journal, May 2012

Development and testing of a general amber force field
journal, January 2004

A synthetic peptide inhibitor of human immunodeficiency virus replication: correlation between solution structure and viral inhibition.
journal, November 1992

A trimeric structural domain of the HIV-1 transmembrane glycoprotein
journal, December 1995

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
journal, March 2001

Effects of CCR5 and CD4 Cell Surface Concentrations on Infections by Macrophagetropic Isolates of Human Immunodeficiency Virus Type 1
journal, April 1998

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method
journal, January 2000

Core Structure of gp41 from the HIV Envelope Glycoprotein
journal, April 1997

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
journal, October 2002

Targeting Fatty Acid Binding Protein (FABP) Anandamide Transporters – A Novel Strategy for Development of Anti-Inflammatory and Anti-Nociceptive Drugs
journal, December 2012

Structure-Based Identification of Small Molecule Antiviral Compounds Targeted to the gp41 Core Structure of the Human Immunodeficiency Virus Type 1
journal, August 1999

DOCK 6: Combining techniques to model RNA-small molecule complexes
journal, April 2009

Identification of Gammaretroviruses Constitutively Released from Cell Lines Used for Human Immunodeficiency Virus Research
journal, October 2008