Molecular descriptors suggest stapling as a strategy for optimizing membrane permeability of cyclic peptides

• Main Authors: Li, Jianguo, Kannan, Srinivasaraghavan, Aronica, Pietro, Brown, Christopher J., Partridge, Anthony W., Verma, Chandra Shekhar
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2022
• Subjects: Science::Biological sciences; Cell Membrane Permeability; Hydrogen Bonding
• Online Access: https://hdl.handle.net/10356/161250
• Institution: Nanyang Technological University

Cyclic peptides represent a promising class of drug candidates. A significant obstacle limiting their development as therapeutics is the lack of an ability to predict their membrane permeability. We use molecular dynamics simulations to assess the ability of a set of widely used parameters in descri...