4.5 Article

Computational Cosolvent Mapping Analysis Leads to Identify Salicylic Acid Analogs as Weak Inhibitors of ST2 and IL33 Binding

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Biochemistry & Molecular Biology

Discovery of small molecular inhibitors for interleukin-33/ST2 protein-protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations

Tan Thanh Mai et al.

Summary: A series of potential ST2 receptor inhibitors have been discovered, and ZINC59514725 has been identified as the most promising candidate.

MOLECULAR DIVERSITY (2022)

Article Multidisciplinary Sciences

Synthon-based ligand discovery in virtual libraries of over 11 billion compounds

Arman A. Sadybekov et al.

Summary: Structure-based virtual ligand screening using V-SYNTHES method is effective in rapidly identifying high-scoring compounds from a large chemical space, with experimental results demonstrating successful hit rates and potencies. This approach shows promise for lead discovery and is easily scalable for use with diverse docking algorithms.

NATURE (2022)

Article Chemistry, Medicinal

Fragment Hits: What do They Look Like and How do They Bind?

Fabrizio Giordanetto et al.

JOURNAL OF MEDICINAL CHEMISTRY (2019)

Article Multidisciplinary Sciences

Ultra-large library docking for discovering new chemotypes

Jiankun Lyu et al.

NATURE (2019)

Article Chemistry, Physical

Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics

Amr H. Mahmoud et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Review Immunology

Structural Basis of IL-1 Family Cytokine Signaling

James K. Fields et al.

FRONTIERS IN IMMUNOLOGY (2019)

Article Chemistry, Medicinal

Large-Scale Validation of Mixed-Solvent Simulations to Assess Hotspots at Protein-Protein Interaction Interfaces

Phani Ghanakota et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Review Immunology

Revisiting IL-2: Biology and therapeutic prospects

Abul K. Abbas et al.

SCIENCE IMMUNOLOGY (2018)

Review Immunology

Type 2 immunity: Expanding our view

Clare M. Lloyd et al.

SCIENCE IMMUNOLOGY (2018)

Article Medicine, Research & Experimental

From proteomics to discovery of first-in-class ST2 inhibitors active in vivo

Abdulraouf M. Ramadan et al.

JCI INSIGHT (2018)

Review Biochemistry & Molecular Biology

Emerging Roles of IL-33/ST2 Axis in Renal Diseases

Wei-Yu Chen et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2017)

Review Immunology

The ST2/IL-33 Axis in immune Cells during inflammatory Diseases

Brad Griesenauer et al.

FRONTIERS IN IMMUNOLOGY (2017)

Article Multidisciplinary Sciences

Identification of small molecule inhibitors of Interleukin-18

Brian Krumm et al.

SCIENTIFIC REPORTS (2017)

Article Multidisciplinary Sciences

Interleukin-33 regulates intestinal inflammation by modulating macrophages in inflammatory bowel disease

Dong Hyuk Seo et al.

SCIENTIFIC REPORTS (2017)

Article Medicine, General & Internal

Serum ST2 in inflammatory bowel disease: a potential biomarker for disease activity

Salih Boga et al.

JOURNAL OF INVESTIGATIVE MEDICINE (2016)

Review Immunology

Interleukin-33 in health and disease

Foo Yew Liew et al.

NATURE REVIEWS IMMUNOLOGY (2016)

Review Biochemistry & Molecular Biology

The IL-33/ST2 axis: Role in health and disease

Marjorie De la Fuente et al.

CYTOKINE & GROWTH FACTOR REVIEWS (2015)

Article Medicine, Research & Experimental

Weak protein interactions and pH- and temperature-dependent aggregation of human Fc1

Haixia Wu et al.

Review Immunology

Type 2 cytokines: mechanisms and therapeutic strategies

Thomas A. Wynn

NATURE REVIEWS IMMUNOLOGY (2015)

Article Biochemistry & Molecular Biology

Structural basis for the specific recognition of IL-18 by its alpha receptor

Hui Wei et al.

FEBS LETTERS (2014)

Article Multidisciplinary Sciences

The structural basis for receptor recognition of human interleukin-18

Naotaka Tsutsumi et al.

NATURE COMMUNICATIONS (2014)

Article Genetics & Heredity

The IL-33-ST2L Pathway Is Associated with Coronary Artery Disease in a Chinese Han Population

Xin Tu et al.

AMERICAN JOURNAL OF HUMAN GENETICS (2013)

Review Immunology

The Interleukin-1 Family: Back to the Future

Cecilia Garlanda et al.

IMMUNITY (2013)

Article Chemistry, Medicinal

Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach

E. Prabhu Raman et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)

Article Chemistry, Physical

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

Romelia Salomon-Ferrer et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Medicine, General & Internal

ST2 as a Marker for Risk of Therapy-Resistant Graft-versus-Host Disease and Death

Mark T. Vander Lugt et al.

NEW ENGLAND JOURNAL OF MEDICINE (2013)

Article Multidisciplinary Sciences

Structural insights into the interaction of IL-33 with its receptors

Xi Liu et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

Review Immunology

Treating inflammation by blocking interleukin-1 in humans

Charles A. Dinarello et al.

SEMINARS IN IMMUNOLOGY (2013)

Article Biochemistry & Molecular Biology

Structure of the activating IL-1 receptor signaling complex

Christoph Thomas et al.

NATURE STRUCTURAL & MOLECULAR BIOLOGY (2012)

Review Microbiology

Into the Eye of the Cytokine Storm

Jennifer R. Tisoncik et al.

MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS (2012)

Article Cardiac & Cardiovascular Systems

Soluble ST2 Is a Marker for Acute Cardiac Allograft Rejection

Domingo A. Pascual-Figal et al.

ANNALS OF THORACIC SURGERY (2011)

Article Chemistry, Multidisciplinary

Full Protein Flexibility Is Essential for Proper Hot-Spot Mapping

Katrina W. Lexa et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Gastroenterology & Hepatology

Soluble ST2: A new and promising activity marker in ulcerative colitis

David Diaz-Jimenez et al.

WORLD JOURNAL OF GASTROENTEROLOGY (2011)

Article Chemistry, Medicinal

Hydrophobic Binding Hot Spots of Bcl-xL Protein-Protein Interfaces by Cosolvent Molecular Dynamics Simulation

Chao-Yie Yang et al.

ACS MEDICINAL CHEMISTRY LETTERS (2011)

Article Chemistry, Medicinal

Computational Analysis of Protein Hotspots

Chao-Yie Yang et al.

ACS MEDICINAL CHEMISTRY LETTERS (2010)

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Medicinal

Binding Site Detection and Druggability Index from First Principles

Jesus Seco et al.

JOURNAL OF MEDICINAL CHEMISTRY (2009)

Article Biochemical Research Methods

Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation

Olgun Guvench et al.

PLOS COMPUTATIONAL BIOLOGY (2009)

Review Multidisciplinary Sciences

Reaching for high-hanging fruit in drug discovery at protein-protein interfaces

James A. Wells et al.

NATURE (2007)

Review Biochemistry & Molecular Biology

Cytokine receptors and hematopoietic differentiation

L. Robb

ONCOGENE (2007)

Review Biochemistry & Molecular Biology

Inference of macromolecular assemblies from crystalline state

Evgeny Krissinel et al.

JOURNAL OF MOLECULAR BIOLOGY (2007)

Article Immunology

A function for interleukin 2 in Foxp3-expressing regulatory T cells

JD Fontenot et al.

NATURE IMMUNOLOGY (2005)

Review Biochemistry & Molecular Biology

Drug evolution: p-aminobenzoic acid as a building block

A Kluczyk et al.

CURRENT MEDICINAL CHEMISTRY (2002)

Article Chemistry, Physical

Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K

P Mark et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Biochemistry & Molecular Biology

X-ray crystal structure of a small antagonist peptide bound to interleukin-1 receptor type 1

GPA Vigers et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2000)