4.4 Article

Application of automated machine learning in the identification of multi-target-directed ligands blocking PDE4B, PDE8A, and TRPA1 with potential use in the treatment of asthma and COPD

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

Structural Modeling of TRPA1 Ion Channel-Determination of the Binding Site for Antagonists

Alicja Gawalska et al.

Summary: This study used molecular modeling to determine the potential binding site and mode of TRPA1 antagonists, such as HC-030031. It also combined site-directed mutagenesis reports and the latest cryo-EM structure to gain insights into the binding mechanism. The research provides a basis for the development of new TRPA1 antagonists among xanthine derivatives and their bioisosteres.

MOLECULES (2022)

Article Chemistry, Medicinal

Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in a Rodent Asthma Model, and Mechanism-of-Action via Cryogenic Electron Microscopy

Jack A. Terrett et al.

Summary: This study optimized a series of potent TRPA1 small molecule antagonists, leading to the discovery of a novel tetrahydrofuran-based linker. Compound 20 showed significant dose-dependent reduction of inflammatory response in a rat pain model and a guinea pig asthma model, and the structure of the TRPA1 channel bound to compound 21 was determined via cryogenic electron microscopy.

JOURNAL OF MEDICINAL CHEMISTRY (2021)

Review Pharmacology & Pharmacy

Big Data and Artificial Intelligence Modeling for Drug Discovery

Hao Zhu

ANNUAL REVIEW OF PHARMACOLOGY AND TOXICOLOGY, VOL 60 (2020)

Article Chemistry, Medicinal

Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors

Yadan Huang et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

Review Pharmacology & Pharmacy

Phosphodiesterase isoforms and cAMP compartments in the development of new therapies for obstructive pulmonary diseases

Martina Schmidt et al.

CURRENT OPINION IN PHARMACOLOGY (2020)

Review Pharmacology & Pharmacy

Phosphodiesterases as therapeutic targets for respiratory diseases

Haoxiao Zuo et al.

PHARMACOLOGY & THERAPEUTICS (2019)

Article Chemistry, Medicinal

Advancement of multi-target drug discoveries and promising applications in the field of Alzheimer's disease

Tao Wang et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2019)

Proceedings Paper Computer Science, Artificial Intelligence

Towards Automated Machine Learning: Evaluation and Comparison of AutoML Approaches and Tools

Anh Truong et al.

2019 IEEE 31ST INTERNATIONAL CONFERENCE ON TOOLS WITH ARTIFICIAL INTELLIGENCE (ICTAI 2019) (2019)

Article Biochemistry & Molecular Biology

PDE8: A Novel Target in Airway Smooth Muscle

Haoxiao Zuo et al.

AMERICAN JOURNAL OF RESPIRATORY CELL AND MOLECULAR BIOLOGY (2018)

Article Biochemistry & Molecular Biology

PDE8 Is Expressed in Human Airway Smooth Muscle and Selectively Regulates cAMP Signaling by β2-Adrenergic Receptors and Adenylyl Cyclase 6

Timothy B. Johnstone et al.

AMERICAN JOURNAL OF RESPIRATORY CELL AND MOLECULAR BIOLOGY (2018)

Review Pharmacology & Pharmacy

Machine learning in chemoinformatics and drug discovery

Yu-Chen Lo et al.

DRUG DISCOVERY TODAY (2018)

Review Respiratory System

Roles of roflumilast, a selective phosphodiesterase 4 inhibitor, in airway diseases

Theerasuk Kawamatawong

JOURNAL OF THORACIC DISEASE (2017)

Review Immunology

TRP functions in the broncho-pulmonary system

Francesco De Logu et al.

SEMINARS IN IMMUNOPATHOLOGY (2016)

Review Chemistry, Medicinal

Blocking TRPA1 in Respiratory Disorders: Does It Hold a Promise?

Indranil Mukhopadhyay et al.

PHARMACEUTICALS (2016)

Article Chemistry, Medicinal

ZINC 15-Ligand Discovery for Everyone

Teague Sterling et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)

Article Biochemistry & Molecular Biology

ChEMBL web services: streamlining access to drug discovery data and utilities

Mark Davies et al.

NUCLEIC ACIDS RESEARCH (2015)

Review Pharmacology & Pharmacy

Transient receptor potential ankyrin 1 (TRPA1) antagonists

Delia Preti et al.

PHARMACEUTICAL PATENT ANALYST (2015)

Article Chemistry, Medicinal

Development of novel azabenzofuran TRPA1 antagonists as in vivo tools

Katrina W. Copeland et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2014)

Article Chemistry, Medicinal

Discovery of a 4-aryloxy-1H-pyrrolo[3,2-c]pyridine and a 1-aryloxyisoquinoline series of TRPA1 antagonists

Yun-Jin Hu et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2014)

Review Chemistry, Medicinal

TRP channels as therapeutic targets in airway disorders: a patent review

Delia Preti et al.

EXPERT OPINION ON THERAPEUTIC PATENTS (2012)

Article Chemistry, Multidisciplinary

PaDEL-Descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints

Chun Wei Yap

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Pharmacology & Pharmacy

The High-Affinity cAMP-Specific Phosphodiesterase 8B Controls Steroidogenesis in the Mouse Adrenal Gland

Li-Chun Lisa Tsai et al.

MOLECULAR PHARMACOLOGY (2011)

Article Chemistry, Medicinal

Quinolines as a novel structural class of potent and selective PDE4 inhibitors. Optimisation for inhaled administration

Michael D. Woodrow et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2009)

Editorial Material Physiology

Perspectives on TRP Channel Structure and the TRPA1 Puzzle

Ramon Latorre

JOURNAL OF GENERAL PHYSIOLOGY (2009)

Review Biochemistry & Molecular Biology

Phosphodiesterase 4 inhibitors for the treatment of asthma and COPD

Zheng Huang et al.

CURRENT MEDICINAL CHEMISTRY (2006)

Article Physiology

Differential expression of PDE4 cAMP phosphodiesterase isoforms in inflammatory cells of smokers with COPD, smokers without COPD, and nonsmokers

R Barber et al.

AMERICAN JOURNAL OF PHYSIOLOGY-LUNG CELLULAR AND MOLECULAR PHYSIOLOGY (2004)