Homology Modeling and Molecular Dynamics Simulations of Trypanosoma cruzi Phosphodiesterase b1
出版年份 2021 全文链接
标题
Homology Modeling and Molecular Dynamics Simulations of
Trypanosoma cruzi
Phosphodiesterase b1
作者
关键词
-
出版物
CHEMISTRY & BIODIVERSITY
Volume 19, Issue 1, Pages -
出版商
Wiley
发表日期
2021-11-23
DOI
10.1002/cbdv.202100712
参考文献
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。- Lead Optimization of Phthalazinone Phosphodiesterase Inhibitors as Novel Antitrypanosomal Compounds
- (2020) Irene G. Salado et al. JOURNAL OF MEDICINAL CHEMISTRY
- In Vitro and in Vivo Activity of mTOR Kinase and PI3K Inhibitors Against Leishmania donovani and Trypanosoma brucei
- (2020) Trong-Nhat Phan et al. MOLECULES
- Application of target repositioning and in silico screening to exploit fatty acid binding proteins (FABPs) from Echinococcus multilocularis as possible drug targets
- (2020) Julián A. Bélgamo et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
- (2020) A. Acharya et al. Journal of Chemical Information and Modeling
- Predicting cryptic ligand binding sites based on normal modes guided conformational sampling
- (2020) Wenjun Zheng PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?
- (2019) Wilfredo Evangelista Falcon et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2)
- (2019) Erik de Heuvel et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors
- (2019) Erik de Heuvel et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Phenyldihydropyrazolones as Novel Lead Compounds Against Trypanosoma cruzi
- (2019) Maarten Sijm et al. ACS Omega
- Chagas Disease: From Discovery to a Worldwide Health Problem
- (2019) Kárita Cláudia Freitas Lidani et al. Frontiers in Public Health
- QMEANDisCo – Distance Constraints Applied on Model Quality Estimation
- (2019) Gabriel Studer et al. BIOINFORMATICS
- A structure-based approach towards the identification of novel antichagasic compounds: Trypanosoma cruzi carbonic anhydrase inhibitors
- (2019) Manuel A. Llanos et al. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
- Ensemble Docking in Drug Discovery
- (2018) Rommie E. Amaro et al. BIOPHYSICAL JOURNAL
- Cryptic binding sites on proteins: definition, detection, and druggability
- (2018) Sandor Vajda et al. CURRENT OPINION IN CHEMICAL BIOLOGY
- Protein structure-based drug design: from docking to molecular dynamics
- (2018) Paweł Śledź et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity
- (2018) Antoni R. Blaazer et al. JOURNAL OF MEDICINAL CHEMISTRY
- Experimental accuracy in protein structure refinement via molecular dynamics simulations
- (2018) Lim Heo et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- What makes it difficult to refine protein models further via molecular dynamics simulations?
- (2017) Lim Heo et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Synthesis and evaluation of analogs of the phenylpyridazinone NPD-001 as potent trypanosomal TbrPDEB1 phosphodiesterase inhibitors and in vitro trypanocidals
- (2016) Johan Veerman et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Repurposing strategies for tropical disease drug discovery
- (2016) Dana M. Klug et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique Trajectory
- (2016) Juan J. Perez et al. Journal of Chemical Information and Modeling
- Accelerated structure-based design of chemically diverse allosteric modulators of a muscarinic G protein-coupled receptor
- (2016) Yinglong Miao et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Comparing structural fingerprints using a literature-based similarity benchmark
- (2016) Noel M. O’Boyle et al. Journal of Cheminformatics
- Fast, accurate, and reliable molecular docking with QuickVina 2
- (2015) Amr Alhossary et al. BIOINFORMATICS
- Estimating Error in Diffusion Coefficients Derived from Molecular Dynamics Simulations
- (2015) Gaurav Pranami et al. Journal of Chemical Theory and Computation
- Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning
- (2015) Chad W. Hopkins et al. Journal of Chemical Theory and Computation
- Randomized Trial of Benznidazole for Chronic Chagas’ Cardiomyopathy
- (2015) Carlos A. Morillo et al. NEW ENGLAND JOURNAL OF MEDICINE
- Evaluation of pyrrolidine and pyrazolone derivatives as inhibitors of trypanosomal phosphodiesterase B1 (TbrPDEB1)
- (2015) Emanuele Amata et al. TETRAHEDRON LETTERS
- Repurposing human PDE4 inhibitors for neglected tropical diseases: Design, synthesis and evaluation of cilomilast analogues as Trypanosoma brucei PDEB1 inhibitors
- (2014) Emanuele Amata et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Repurposing Human PDE4 Inhibitors for Neglected Tropical Diseases. Evaluation of Analogs of the Human PDE4 Inhibitor GSK-256066 as Inhibitors of PDEB1 ofTrypanosoma brucei
- (2014) Stefan O. Ochiana et al. Chemical Biology & Drug Design
- Parameterization of Highly Charged Metal Ions Using the 12-6-4 LJ-Type Nonbonded Model in Explicit Water
- (2014) Pengfei Li et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Synthesis and assessment of catechol diether compounds as inhibitors of trypanosomal phosphodiesterase B1 (TbrPDEB1)
- (2013) Jennifer L. Woodring et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise
- (2013) David Ryan Koes et al. Journal of Chemical Information and Modeling
- PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
- (2013) Daniel R. Roe et al. Journal of Chemical Theory and Computation
- Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure
- (2013) Chimed Jansen et al. JOURNAL OF MEDICINAL CHEMISTRY
- Synthesis and evaluation of human phosphodiesterases (PDE) 5 inhibitor analogs as trypanosomal PDE inhibitors. Part 2. Tadalafil analogs
- (2012) Stefan O. Ochiana et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Catechol Pyrazolinones as Trypanocidals: Fragment-Based Design, Synthesis, and Pharmacological Evaluation of Nanomolar Inhibitors of Trypanosomal Phosphodiesterase B1
- (2012) Kristina M. Orrling et al. JOURNAL OF MEDICINAL CHEMISTRY
- Refinement of protein structure homology models via long, all-atom molecular dynamics simulations
- (2012) Alpan Raval et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Target repurposing for neglected diseases
- (2011) Michael P Pollastri et al. Future Medicinal Chemistry
- Pharmacological Validation of Trypanosoma brucei Phosphodiesterases B1 and B2 as Druggable Targets for African Sleeping Sickness
- (2011) Nicholas D. Bland et al. JOURNAL OF MEDICINAL CHEMISTRY
- Chemical Validation of Phosphodiesterase C as a Chemotherapeutic Target in Trypanosoma cruzi, the Etiological Agent of Chagas' Disease
- (2010) S. King-Keller et al. ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
- AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
- (2009) Oleg Trott et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- NCBI BLAST: a better web interface
- (2008) M. Johnson et al. NUCLEIC ACIDS RESEARCH
- How well can the accuracy of comparative protein structure models be predicted?
- (2008) David Eramian et al. PROTEIN SCIENCE
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 MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now