S. Meroueh

发表

Computational Design of Protein Interfaces with Receptor Flexibility

Shide Liang, S. Meroueh, Liwei Li, 2010 .

Exploring a structural protein-drug interactome for new therapeutics in lung cancer.

Lang Li, S. Meroueh, Liwei Li, 2014, Molecular bioSystems.

A computational investigation of allostery in the catabolite activator protein.

A Keith Dunker, Vladimir N Uversky, Samy O Meroueh, 2007, Journal of the American Chemical Society.

Mimicking Native Interactions for Small-Molecule Inhibitors of Tight Protein-Protein Interactions

Degang, S. Meroueh, K. Bum-Erdene, 2018 .

A Computational Investigation of Small-Molecule Engagement of Hot Spots at Protein-Protein Interaction Interfaces

Samy O Meroueh, Yubing Si, S. Meroueh, 2017, J. Chem. Inf. Model..

Mimicking Intermolecular Interactions of Tight Protein–Protein Complexes for Small‐Molecule Antagonists

S. Meroueh, K. Bum-Erdene, David Xu, 2017, ChemMedChem.

Small Molecules Engage Hot Spots through Cooperative Binding To Inhibit a Tight Protein-Protein Interaction.

S. Meroueh, David Xu, Donghui Zhou, 2017, Biochemistry.

Targeting multiple conformations leads to small molecule inhibitors of the uPAR·uPA protein-protein interaction that block cancer cell invasion.

Jing Li, Rajesh Khanna, Samy O Meroueh, 2011, ACS chemical biology.

Exploring the molecular design of protein interaction sites with molecular dynamics simulations and free energy calculations.

A Keith Dunker, Wei-Lun Hsu, Shide Liang, 2009, Biochemistry.

Incorporating receptor flexibility in the molecular design of protein interfaces.

Shide Liang, Samy O Meroueh, Shide Liang, 2009, Protein engineering, design & selection : PEDS.

The Importance of a Critical Protonation State and the Fate of the Catalytic Steps in Class A β-Lactamases and Penicillin-binding Proteins*

S. Meroueh, T. Stemmler, D. Golemi-Kotra, 2004, Journal of Biological Chemistry.

Discovery and characterization of small molecules that target the GTPase Ral

David L. Brautigan, Samy O. Meroueh, Degang Liu, 2014, Nature.

PDBcal: A Comprehensive Dataset for Receptor–Ligand Interactions with Three‐dimensional Structures and Binding Thermodynamics from Isothermal Titration Calorimetry

Samy O Meroueh, S. Meroueh, Liwei Li, 2008, Chemical biology & drug design.

Structural aspects for evolution of beta-lactamases from penicillin-binding proteins.

Samy O Meroueh, Brian K Shoichet, B. Shoichet, 2003, Journal of the American Chemical Society.

CRMP-2 peptide mediated decrease of high and low voltage-activated calcium channels, attenuation of nociceptor excitability, and anti-nociception in a model of AIDS therapy-induced painful peripheral neuropathy

S. Meroueh, M. Khanna, R. Khanna, 2012, Molecular pain.

Analysis of structured and intrinsically disordered regions of transmembrane proteins.

A Keith Dunker, Vladimir N Uversky, Bin Xue, 2009, Molecular bioSystems.

Investigation of the mechanism of the cell wall DD-carboxypeptidase reaction of penicillin-binding protein 5 of Escherichia coli by quantum mechanics/molecular mechanics calculations.

Samy O Meroueh, S. Meroueh, S. Mobashery, 2008, Journal of the American Chemical Society.

Small-molecule binding sites to explore protein-protein interactions in the cancer proteome.

G. Sledge, S. Meroueh, S. Jalal, 2016, Molecular bioSystems.

Small-Molecule Binding Sites to Explore New Targets in the Cancer Proteome

G. Sledge, S. Meroueh, S. Jalal, 2016 .

neutrophil NADPH oxidase activity and selective defects in phox autosomal recessive mutations in p 40 A new genetic subgroup of chronic granulomatous disease with

D. Lewis, M. Dinauer, S. Meroueh, 2009 .

Probing Binding and Cellular Activity of Pyrrolidinone and Piperidinone Small Molecules Targeting the Urokinase Receptor

S. Meroueh, Liwei Li, Donghui Zhou, 2013, ChemMedChem.

Small-molecule inhibition of the uPAR·uPA interaction: synthesis, biochemical, cellular, in vivo pharmacokinetics and efficacy studies in breast cancer metastasis.

G. Sledge, S. Meroueh, K. Pollok, 2013, Bioorganic & medicinal chemistry.

Small-molecule CaVα1⋅CaVβ antagonist suppresses neuronal voltage-gated calcium-channel trafficking

S. Meroueh, David Xu, Yubing Si, 2018, Proceedings of the National Academy of Sciences.

Small-Molecule Covalent Modification of Conserved Cysteine Leads to Allosteric Inhibition of the TEAD⋅Yap Protein-Protein Interaction.

T. Corson, C. Wells, S. Meroueh, 2019, Cell chemical biology.

Small molecules inhibit ex vivo tumor growth in bone.

J. Chirgwin, T. Corson, S. Meroueh, 2018, Bioorganic & medicinal chemistry.

The Tyrosine Phosphorylation of Munc18c Induces a Switch in Binding Specificity from Syntaxin 4 to Doc2β*

S. Meroueh, Jenna L. Jewell, Eunjin Oh, 2008, Journal of Biological Chemistry.

Chemical Dynamics Simulations of Energy Transfer and Unimolecular Decomposition in Collision-Induced Dissociation (CID) and Surface-Induced Dissociation (SID)

S. Meroueh, K. Song, W. Hase, 2006 .

Bacterial Resistance to β‐Lactam Antibiotics: Compelling Opportunism, Compelling Opportunity

S. Meroueh, S. Mobashery, J. Fisher, 2005 .

Small‐Molecule Inhibition of the uPAR ⋅ uPA Interaction by Conformational Selection

S. Meroueh, K. Bum-Erdene, David Xu, 2020, ChemMedChem.

Design and Synthesis of Fragment Derivatives with a Unique Inhibition Mechanism of the uPAR·uPA Interaction.

S. Meroueh, K. Bum-Erdene, David Xu, 2020, ACS medicinal chemistry letters.

Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.

S. Meroueh, K. Bum-Erdene, K. Pollok, 2022, Journal of medicinal chemistry.

Design, synthesis, biochemical studies, cellular characterization, and structure-based computational studies of small molecules targeting the urokinase receptor.

S. Meroueh, Liwei Li, M. Khanna, 2012, Bioorganic & medicinal chemistry.

Synthesis of chiral 2-(4-phenoxyphenylsulfonylmethyl)thiiranes as selective gelatinase inhibitors.

S. Meroueh, M. Bernardo, R. Fridman, 2005, Organic letters.

Bacterial resistance to beta-lactam antibiotics: compelling opportunism, compelling opportunity.

Samy O Meroueh, S. Meroueh, S. Mobashery, 2005, Chemical reviews.

Thermodynamics of interactions of vancomycin and synthetic surrogates of bacterial cell wall.

S. Meroueh, S. Mobashery, Y. Inoue, 2006, Journal of the American Chemical Society.

Design, synthesis, and evaluation of a mechanism-based inhibitor for gelatinase A.

S. Meroueh, M. Bernardo, R. Fridman, 2005, The Journal of organic chemistry.

Enrichment of Chemical Libraries Docked to Protein Conformational Ensembles and Application to Aldehyde Dehydrogenase 2

Bo Wang, Liwei Li, Samy O. Meroueh, 2014, J. Chem. Inf. Model..

Receptor–Ligand Interactions in Biological Systems

Samy O. Meroueh, S. Meroueh, Liwei Li, 2008 .

A new genetic subgroup of chronic granulomatous disease with autosomal recessive mutations in p40 phox and selective defects in neutrophil NADPH oxidase activity.

Xing Jun Li, Samy O Meroueh, Iwona Wrobel, 2009, Blood.

Three-dimensional structure of the bacterial cell wall peptidoglycan.

S. Meroueh, T. Stemmler, S. Mobashery, 2006, Proceedings of the National Academy of Sciences of the United States of America.

Molecular dynamics at the root of expansion of function in the M69L inhibitor-resistant TEM beta-lactamase from Escherichia coli.

Yun Zhang, Laurent Maveyraud, Samy O Meroueh, 2002, Journal of the American Chemical Society.

Interactions of designer antibiotics and the bacterial ribosomal aminoacyl-tRNA site.

Samy O Meroueh, J. Murray, S. Meroueh, 2006, Chemistry & biology.

Conformational Transition in the Aminoacyl t‐RNA Site of the Bacterial Ribosome both in the Presence and Absence of an Aminoglycoside Antibiotic

S. Meroueh, S. Mobashery, 2007, Chemical biology & drug design.

Phenotypic Screening of Chemical Libraries Enriched by Molecular Docking to Multiple Targets Selected from Glioblastoma Genomic Data.

T. Corson, Jonathan A. Lee, C. Wells, 2020, ACS chemical biology.

Cell surface association of matrix metalloproteinase-9 (gelatinase B)

S. Meroueh, R. Fridman, S. Mobashery, 2003, Cancer and Metastasis Reviews.

Efficiency of energy transfer in protonated diglycine and dialanine SID: Effects of collision angle, peptide ion size, and intramolecular potential

S. Meroueh, W. Hase, Yanfei Wang, 2003 .

A small molecule Inauhzin inhibits SIRT1 activity and suppresses tumour growth through activation of p53

S. Meroueh, Qi Zhang, Derong Ding, 2012, EMBO molecular medicine.

A new class of orthosteric uPAR·uPA small-molecule antagonists are allosteric inhibitors of the uPAR·vitronectin interaction.

S. Meroueh, Donghui Zhou, Degang Liu, 2015, ACS chemical biology.

Atractylenolide I enhances responsiveness to immune checkpoint blockade therapy by activating tumor antigen presentation.

Tao Yu, Yunlong Liu, A. Mosley, 2021, The Journal of clinical investigation.

Structure‐Based Target‐Specific Screening Leads to Small‐Molecule CaMKII Inhibitors

Samy O. Meroueh, Degang Liu, Andy Hudmon, 2017, ChemMedChem.

Suppression of inflammatory and neuropathic pain by uncoupling CRMP-2 from the presynaptic Ca2+ channel complex

S. Meroueh, Wenhui Xiong, A. Shekhar, 2011, Nature Medicine.

Virtual screening targeting the urokinase receptor, biochemical and cell-based studies, synthesis, pharmacokinetic characterization, and effect on breast tumor metastasis.

Jing Li, George W. Sledge, Samy O. Meroueh, 2011, Journal of medicinal chemistry.

Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases

S. Meroueh, K. Bum-Erdene, David Xu, 2020, Proceedings of the National Academy of Sciences.

Discovery and characterization of small molecules that target the Ral GTPase

D. Theodorescu, S. Meroueh, Liwei Li, 2014 .

Small molecules inhibit STAT3 activation, autophagy, and cancer cell anchorage-independent growth.

S. Meroueh, David Xu, Donghui Zhou, 2017, Bioorganic & medicinal chemistry.

Nanomolecular and Supramolecular Paths toward Peptidoglycan Structure

S. Meroueh, S. Mobashery, J. Fisher, 2006 .

Catalytic mechanism of penicillin-binding protein 5 of Escherichia coli.

S. Meroueh, S. Mobashery, S. Vakulenko, 2007, Biochemistry.

Inhibition of Class A β-Lactamases

S. Meroueh, S. Mobashery, J. Cha, 2007 .

Mutational and Structural Analyses of the Hinge Region of Membrane Type 1-Matrix Metalloproteinase and Enzyme Processing*

S. Meroueh, R. Fridman, S. Mobashery, 2005, Journal of Biological Chemistry.

In Silico Docking and Electrophysiological Characterization of Lacosamide Binding Sites on Collapsin Response Mediator Protein-2 Identifies a Pocket Important in Modulating Sodium Channel Slow Inactivation*

Ki Duk Park, S. Meroueh, Sarah M. Wilson, 2010, The Journal of Biological Chemistry.

A dynamic structure for the acyl-enzyme species of the antibiotic aztreonam with the Citrobacter freundii beta-lactamase revealed by infrared spectroscopy and molecular dynamics simulations.

M. Page, C. Wharton, P. K. Bryant, 2003, Biochemistry.

Molecular Recognition in a Diverse Set of Protein-Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations

Bo Wang, Liwei Li, Samy O. Meroueh, 2013, J. Chem. Inf. Model..

Discovery of novel regulators of aldehyde dehydrogenase isoenzymes.

May Khanna, S. Meroueh, M. Khanna, 2011, Chemico-biological interactions.

Chemical Proteomics Reveals Soluble Epoxide Hydrolase as a Therapeutic Target for Ocular Neovascularization.

T. Corson, S. Mitter, M. Boulton, 2017, ACS chemical biology.

Chemical Space Overlap with Critical Protein–Protein Interface Residues in Commercial and Specialized Small‐Molecule Libraries

P. Clemons, S. Meroueh, K. Bum-Erdene, 2018, ChemMedChem.

Structural Basis for Potent Slow Binding Inhibition of Human Matrix Metalloproteinase-2 (MMP-2)*

S. Meroueh, R. Fridman, S. Mobashery, 2003, Journal of Biological Chemistry.

Quest for selectivity in inhibition of matrix metalloproteinases.

S. Meroueh, R. Fridman, S. Mobashery, 2004, Current topics in medicinal chemistry.

Target-Specific Support Vector Machine Scoring in Structure-Based Virtual Screening: Computational Validation, In Vitro Testing in Kinases, and Effects on Lung Cancer Cell Proliferation

Liwei Li, Fang Wang, Samy O. Meroueh, 2011, J. Chem. Inf. Model..

Targeting Ovarian Tumor Cell Adhesion Mediated by Tissue Transglutaminase

D. Matei, S. Meroueh, J. Turchi, 2011, Molecular Cancer Therapeutics.

Lysine carboxylation in proteins: OXA‐10 β‐lactamase

H. Schlegel, T. Vreven, S. Meroueh, 2005 .

A computational evaluation of the mechanism of penicillin-binding protein-catalyzed cross-linking of the bacterial cell wall.

S. Meroueh, S. Mobashery, J. Fisher, 2011, Journal of the American Chemical Society.

Direct Dynamics Simulations of Collision- and Surface-Induced Dissociation of N-Protonated Glycine. Shattering Fragmentation†

S. Meroueh, W. Hase, Yanfei Wang, 2002 .

Ab initio QM/MM study of class A beta-lactamase acylation: dual participation of Glu166 and Lys73 in a concerted base promotion of Ser70.

Samy O Meroueh, H. Schlegel, S. Meroueh, 2005, Journal of the American Chemical Society.

X-ray crystal structure of the acylated beta-lactam sensor domain of BlaR1 from Staphylococcus aureus and the mechanism of receptor activation for signal transduction.

C. Schulze-Briese, H. Schlegel, C. Birck, 2004, Journal of the American Chemical Society.

Design and characterization of a metalloproteinase inhibitor-tethered resin for the detection of active MMPs in biological samples.

W. Sakr, S. Meroueh, R. Fridman, 2006, Chemistry & biology.

Cleavage at the stem region releases an active ectodomain of the membrane type 1 matrix metalloproteinase.

W. Sakr, S. Meroueh, R. Fridman, 2005, The Biochemical journal.

Docking to Erlotinib Off-Targets Leads to Inhibitors of Lung Cancer Cell Proliferation with Suitable in Vitro Pharmacokinetics

Samy O. Meroueh, May Khanna, Inha Jo, 2010 .

Characterization of a Novel Inhibitor of Soluble Epoxide Hydrolase and Role in Ocular Neovascularization

T. Corson, S. Meroueh, Yubing Si, 2018 .

Covalent Fragment Inhibits RhoA Activation by Guanine Exchange Factors.

W. Alilain, S. Meroueh, Degang Liu, 2023, ACS chemical neuroscience.

Structure-based computational approaches for small-molecule modulation of protein-protein interactions.

Bo Wang, David Xu, Samy O Meroueh, 2015, Methods in molecular biology.

Consensus scoring for enriching near‐native structures from protein–protein docking decoys

Yaoqi Zhou, Shide Liang, Samy O. Meroueh, 2009, Proteins.

Resistance to β-Lactam Antibiotics and Its Mediation by the Sensor Domain of the Transmembrane BlaR Signaling Pathway in Staphylococcus aureus * 210

S. Meroueh, D. Golemi-Kotra, S. Mobashery, 2003, The Journal of Biological Chemistry.

Molecular structures and dynamics of the stepwise activation mechanism of a matrix metalloproteinase zymogen: challenging the cysteine switch dogma.

S. Meroueh, R. Fridman, S. Mobashery, 2007, Journal of the American Chemical Society.

Support Vector Regression Scoring of Receptor-Ligand Complexes for Rank-Ordering and Virtual Screening of Chemical Libraries

Bo Wang, Liwei Li, Samy O. Meroueh, 2011, J. Chem. Inf. Model..

Exploring a structural protein-drug interactome for new therapeutics in lung cancer.

S. Meroueh, Liwei Li, S. Jalal, 2014, Molecular bioSystems.

Ki Duk Park, S. Meroueh, R. Khanna, 2010, The Journal of Biological Chemistry.

Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries

S. Meroueh, David Xu, 2016, J. Chem. Inf. Model..

Strategy in inhibition of cathepsin B, a target in tumor invasion and metastasis.

S. Meroueh, S. Mobashery, Mijoon Lee, 2004, Journal of the American Chemical Society.

Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.

S. Meroueh, K. Bum-Erdene, Robert J Brenner, 2023, Biochemistry.

Lysine carboxylation in proteins: OXA-10 beta-lactamase.

J. Li, H. Schlegel, T. Vreven, 2005, Proteins.