Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability-Reference-Cited by-同舟云学术

Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability

Published:2022 Issue:10 Volume:12 Page:5782-5796
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Linker Stephanie M.¹^ORCID,Schellhaas Christian¹^ORCID,Ries Benjamin¹^ORCID,Roth Hans-Jörg²,Fouché Marianne²,Rodde Stephane²,Riniker Sereina¹^ORCID

Affiliation:

1. Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland

2. Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, 4056 Basel, Switzerland

Abstract

This study uses molecular dynamics and Markov state models to analyse how interfaces interact with cyclic decapeptides and modulate their dynamic and equilibrium properties.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Studienstiftung des Deutschen Volkes

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D1RA09025A

Reference67 articles.

1. The druggable genome

2. The druggable genome: an update

3. CHESS: a new human gene catalog curated from thousands of large-scale RNA sequencing experiments reveals extensive transcriptional noise

4. Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

Cited by 9 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Insights on Structure–Passive Permeability Relationship in Pyrrole and Furan-Containing Macrocycles;Journal of Medicinal Chemistry;2024-02-28

2. Membrane Permeability in a Large Macrocyclic Peptide Driven by a Saddle-Shaped Conformation;Journal of the American Chemical Society;2024-02-08

3. Molecular chameleons in drug discovery;Nature Reviews Chemistry;2023-12-20

4. Development and Challenges of Cyclic Peptides for Immunomodulation;Current Protein & Peptide Science;2023-11-21

5. Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity;Journal of Chemical Information and Modeling;2023-11-09