An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders
Authors
Keywords
-
Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume -, Issue -, Pages 1-13
Publisher
Informa UK Limited
Online
2022-11-07
DOI
10.1080/07391102.2022.2141895
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Structure-based discovery and bio-evaluation of a cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one as a phosphodiesterase 10A inhibitor
- (2022) Mayasah Al-Nema et al. RSC Advances
- Evaluation of plant-derived semi-synthetic molecules against BRD3-BD2 protein: a computational strategy to combat breast cancer
- (2022) Sachin Kumar et al. Molecular Systems Design & Engineering
- Therapeutic potential of phosphodiesterase inhibitors for cognitive amelioration in Alzheimer's disease
- (2022) Meiyang Xi et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Medicinal chemistry strategies for the development of phosphodiesterase 10A (PDE10A) inhibitors - An update of recent progress
- (2021) Harsh S. Amin et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Computer simulation to identify selective inhibitor for human phosphodiesterase10A
- (2021) Vijay Kumar Bhardwaj et al. JOURNAL OF MOLECULAR LIQUIDS
- PDE10A Inhibitors—Clinical Failure or Window Into Antipsychotic Drug Action?
- (2021) Frank S. Menniti et al. Frontiers in Neuroscience
- The Emerging Role of Phosphodiesterases in Movement Disorders
- (2021) Roberto Erro et al. MOVEMENT DISORDERS
- Identification and comparison of plant-derived scaffolds as selective CDK5 inhibitors against standard molecules: Insights from umbrella sampling simulations
- (2021) Vijay kumar Bhardwaj et al. JOURNAL OF MOLECULAR LIQUIDS
- Recognition of distinct chemical molecules as inhibitors for KIT receptor mutants D816H/Y/V: A simulation approach
- (2021) Jatin Sharma et al. JOURNAL OF MOLECULAR LIQUIDS
- Discovery of highly selective and orally available benzimidazole-based phosphodiesterase 10 inhibitors with improved solubility and pharmacokinetic properties for treatment of pulmonary arterial hypertension
- (2020) Yuncong Yang et al. Acta Pharmaceutica Sinica B
- Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach
- (2020) Ranabir Majumder et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Biased Agonist TRV027 Determinants in AT1R by Molecular Dynamics Simulations
- (2019) Silvestre Massimo Modestia et al. Journal of Chemical Information and Modeling
- A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation
- (2019) Eko Aditya Rifai et al. Journal of Chemical Information and Modeling
- Molecular docking studies on the interaction of NCI anticancer analogues with human Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit
- (2019) David Ebuka Arthur et al. JOURNAL OF KING SAUD UNIVERSITY SCIENCE
- Inhibitors of phosphodiesterase as cancer therapeutics
- (2018) Ting Peng et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Potential of PDE10A Inhibitors as Treatment for Schizophrenia and Other Neurological Disorders
- (2018) Ahmed F. Abdel-Magid ACS Medicinal Chemistry Letters
- Large-Scale Analysis of Hydrogen Bond Interaction Patterns in Protein–Ligand Interfaces
- (2017) Eva Nittinger et al. JOURNAL OF MEDICINAL CHEMISTRY
- Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella sampling
- (2017) Jianzhong Chen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella sampling
- (2017) Jianzhong Chen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Evaluation of peptide designing strategy against subunit reassociation in mucin 1: A steered molecular dynamics approach
- (2017) J. Lesitha Jeeva Kumari et al. PLoS One
- Phosphodiesterase 10A is overexpressed in lung tumor cells and inhibitors selectively suppress growth by blocking β-catenin and MAPK signaling
- (2017) Bing Zhu et al. Oncotarget
- Phosphodiesterase 10, a novel target in colon cancer.
- (2017) Suzanne Russo et al. JOURNAL OF CLINICAL ONCOLOGY
- Molecular docking studies of 3-bromopyruvate and its derivatives to metabolic regulatory enzymes: Implication in designing of novel anticancer therapeutic strategies
- (2017) Saveg Yadav et al. PLoS One
- Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors
- (2017) David Lagorce et al. Scientific Reports
- Drug repurposing for chronic myeloid leukemia: in silico and in vitro investigation of DrugBank database for allosteric Bcr-Abl inhibitors
- (2016) Vivek Kumar Singh et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- PDEStrIAn: A Phosphodiesterase Structure and Ligand Interaction Annotated Database As a Tool for Structure-Based Drug Design
- (2016) Chimed Jansen et al. JOURNAL OF MEDICINAL CHEMISTRY
- Surfactant Binding to Polymer–Water Interfaces in Atomistic Simulations
- (2016) Zifeng Li et al. LANGMUIR
- Crystal structure of microtubule affinity-regulating kinase 4 catalytic domain in complex with a pyrazolopyrimidine inhibitor
- (2016) John S. Sack et al. Acta Crystallographica Section F-Structural Biology Communications
- Regulation of protein-ligand binding affinity by hydrogen bond pairing
- (2016) D. Chen et al. Science Advances
- Abstract 4372: Phosphodiesterase 10A inhibition suppresses lung tumor cell growth by activating PKG to inhibit ras and Wnt signaling
- (2015) Bing Zhu et al. CANCER RESEARCH
- Computing Protein–Protein Association Affinity with Hybrid Steered Molecular Dynamics
- (2015) Roberto A. Rodriguez et al. Journal of Chemical Theory and Computation
- pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
- (2015) Douglas E. V. Pires et al. JOURNAL OF MEDICINAL CHEMISTRY
- Clinical and Molecular Genetics of the Phosphodiesterases (PDEs)
- (2014) Monalisa F. Azevedo et al. ENDOCRINE REVIEWS
- g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations
- (2014) Rashmi Kumari et al. Journal of Chemical Information and Modeling
- Structure-based virtual screening of novel, high-affinity BRD4 inhibitors
- (2014) Charuvaka Muvva et al. Molecular BioSystems
- Current Landscape of Phosphodiesterase 10A (PDE10A) Inhibition
- (2012) Thomas A. Chappie et al. JOURNAL OF MEDICINAL CHEMISTRY
- Neuraminidase inhibitor R-125489 – A promising drug for treating influenza virus: Steered molecular dynamics approach
- (2011) Binh Khanh Mai et al. BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
- PDE10A Inhibitors: Novel Therapeutic Drugs for Schizophrenia
- (2011) Jan Kehler et al. CURRENT PHARMACEUTICAL DESIGN
- Activation of PDE10 and PDE11 Phosphodiesterases
- (2011) Ronald Jäger et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia
- (2011) Christopher J. Helal et al. JOURNAL OF MEDICINAL CHEMISTRY
- Mammalian Cyclic Nucleotide Phosphodiesterases: Molecular Mechanisms and Physiological Functions
- (2011) Sharron H. Francis et al. PHYSIOLOGICAL REVIEWS
- Discovery of Imidazo[1,5-a]pyrido[3,2-e]pyrazines as a New Class of Phosphodiesterase 10A Inhibitiors
- (2010) Norbert Höfgen et al. JOURNAL OF MEDICINAL CHEMISTRY
- Chronic Suppression of Phosphodiesterase 10A Alters Striatal Expression of Genes Responsible for Neurotransmitter Synthesis, Neurotransmission, and Signaling Pathways Implicated in Huntington's Disease
- (2010) R. J. Kleiman et al. JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS
- Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases
- (2010) Ly Le et al. PLoS Computational Biology
- Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia†† Coordinates of the PDE10A crystal structures have been deposited in the Protein Data Bank for compound 1 (3HQW), 2 (3HQY), 3 (3HQW) and 9 (3HR1).
- (2009) Patrick R. Verhoest et al. JOURNAL OF MEDICINAL CHEMISTRY
- Phosphodiesterase 10A Inhibitor Activity in Preclinical Models of the Positive, Cognitive, and Negative Symptoms of Schizophrenia
- (2009) S. M. Grauer et al. JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS
- Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
- (2008) Julian Tirado-Rives et al. Journal of Chemical Theory and Computation
- Phosphodiesterase inhibitors
- (2006) Victoria Boswell-Smith et al. BRITISH JOURNAL OF PHARMACOLOGY
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started