Cargando…

Linker-Dependent Folding Rationalizes PROTAC Cell Permeability

[Image: see text] Proteolysis-targeting chimeras (PROTACs) must be cell permeable to reach their target proteins. This is challenging as the bivalent structure of PROTACs puts them in chemical space at, or beyond, the outer limits of oral druggable space. We used NMR spectroscopy and molecular dynam...

Descripción completa

Detalles Bibliográficos
Autores principales:	Poongavanam, Vasanthanathan, Atilaw, Yoseph, Siegel, Stephan, Giese, Anja, Lehmann, Lutz, Meibom, Daniel, Erdelyi, Mate, Kihlberg, Jan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9574858/ https://www.ncbi.nlm.nih.gov/pubmed/36170570 http://dx.doi.org/10.1021/acs.jmedchem.2c00877

Ejemplares similares

Solution Conformations Shed Light on PROTAC Cell Permeability
por: Atilaw, Yoseph, et al.
Publicado: (2020)

Predictive Modeling of PROTAC Cell Permeability with Machine Learning
por: Poongavanam, Vasanthanathan, et al.
Publicado: (2023)

Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies
por: Begnini, Fabio, et al.
Publicado: (2021)

Going Viral: An Investigation into the Chameleonic Behaviour of Antiviral Compounds
por: Wieske, Lianne H. E., et al.
Publicado: (2022)

Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
por: Peng, Cheng, et al.
Publicado: (2019)

Novel approaches for the rational design of PROTAC linkers
por: Zagidullin, Almaz, et al.
Publicado: (2020)

Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution
por: Bogaerts, Jonathan, et al.
Publicado: (2021)

Macrocycles in Drug Discovery—Learning from the Past for the Future
por: Garcia Jimenez, Diego, et al.
Publicado: (2023)

Direct-to-Biology Accelerates PROTAC Synthesis and the Evaluation of Linker Effects on Permeability and Degradation
por: Hendrick, Charles E., et al.
Publicado: (2022)

Solubility prediction in the bRo5 chemical space: where are we right now?
por: Ermondi, Giuseppe, et al.
Publicado: (2020)

Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?
por: Poongavanam, Vasanthanathan, et al.
Publicado: (2018)

Current strategies for the design of PROTAC linkers: a critical review
por: Troup, Robert I., et al.
Publicado: (2020)

Simulation Reveals the Chameleonic Behavior of Macrocycles
por: Sethio, Daniel, et al.
Publicado: (2022)

PROTACs bearing piperazine-containing linkers: what effect on their protonation state?
por: Desantis, Jenny, et al.
Publicado: (2022)

Virtual Screening Models for Prediction of HIV-1 RT Associated RNase H Inhibition
por: Poongavanam, Vasanthanathan, et al.
Publicado: (2013)

Three Chalconoids and a Pterocarpene from the Roots of Tephrosia aequilata
por: Atilaw, Yoseph, et al.
Publicado: (2017)

Understanding and Improving the Membrane Permeability of VH032-Based PROTACs
por: Klein, Victoria G., et al.
Publicado: (2020)

E3 Ligase Ligands in Successful PROTACs: An Overview of Syntheses and Linker Attachment Points
por: Bricelj, Aleša, et al.
Publicado: (2021)

Fragment Linker Prediction Using the Deep Encoder-Decoder Network for PROTACs Drug Design
por: Kao, Chien-Ting, et al.
Publicado: (2023)

Inhibitor Ranking through QM Based Chelation Calculations for Virtual Screening of HIV-1 RNase H Inhibition
por: Poongavanam, Vasanthanathan, et al.
Publicado: (2014)

Computational Modeling Explains the Multi Sterol Ligand Specificity of the N-Terminal Domain of Niemann–Pick C1-Like 1 Protein
por: Poongavanam, Vasanthanathan, et al.
Publicado: (2019)

Rational Design and Synthesis of HSF1-PROTACs for Anticancer Drug Development
por: Sharma, Chiranjeev, et al.
Publicado: (2022)

Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors
por: Poongavanam, Vasanthanathan, et al.
Publicado: (2012)

Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors
por: Klepsch, Freya, et al.
Publicado: (2013)

Rational Control of Molecular Properties Is Mandatory to Exploit the Potential of PROTACs as Oral Drugs
por: Ermondi, Giuseppe, et al.
Publicado: (2021)

PROTAC-DB: an online database of PROTACs
por: Weng, Gaoqi, et al.
Publicado: (2020)

Prenylated Flavonoids from the Roots of Tephrosia rhodesica
por: Atilaw, Yoseph, et al.
Publicado: (2020)

Amide-to-Ester Substitution as a Strategy for Optimizing PROTAC Permeability and Cellular Activity
por: Klein, Victoria G., et al.
Publicado: (2021)

Mining Natural Products for Macrocycles to Drug Difficult Targets
por: Begnini, Fabio, et al.
Publicado: (2020)

Estrogen Receptor-α Targeting: PROTACs, SNIPERs, Peptide-PROTACs, Antibody Conjugated PROTACs and SNIPERs
por: Negi, Arvind, et al.
Publicado: (2022)

Computational Investigation of Locked Nucleic Acid (LNA) Nucleotides in the Active Sites of DNA Polymerases by Molecular Docking Simulations
por: Poongavanam, Vasanthanathan, et al.
Publicado: (2014)

PROTAC-DB 2.0: an updated database of PROTACs
por: Weng, Gaoqi, et al.
Publicado: (2022)

Four Prenylflavone Derivatives with Antiplasmodial Activities from the Stem of Tephrosia purpurea subsp. leptostachya
por: Atilaw, Yoseph, et al.
Publicado: (2017)

Biflavanones, Chalconoids, and Flavonoid Analogues from the Stem Bark of Ochna holstii
por: Kalenga, Thobias M., et al.
Publicado: (2021)

From Conception to Development: Investigating PROTACs Features for Improved Cell Permeability and Successful Protein Degradation
por: Cecchini, Carlotta, et al.
Publicado: (2021)

Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1
por: Yang, Jie, et al.
Publicado: (2020)

Non-small molecule PROTACs (NSM-PROTACs): Protein degradation kaleidoscope
por: Ma, Sinan, et al.
Publicado: (2022)

Regulation of chromatin folding by conformational variations of nucleosome linker DNA
por: Buckwalter, Jenna M., et al.
Publicado: (2017)

A cell-permeable peptide-based PROTAC against the oncoprotein CREPT proficiently inhibits pancreatic cancer
por: Ma, Danhui, et al.
Publicado: (2020)

PROTACs in gastrointestinal cancers
por: Chen, Yu, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_ah687l82jcalnau0dgrr1gi1go