RT Journal Article
T1 A comprehensive nomenclature system for cyclodextrins
A1 Anderson, Amelia M.
A1 O'Connor, Matthew S.
A1 Pipkin, James
A1 Malanga, Milo
A1 Sohajda, Tamas
A1 Loftsson, Thorsteinn
A1 Szente, Lajos
A1 García Fandiño, Rebeca
A1 Piñeiro Guillén, Ángel
K1 Cyclodextrins
K1 Nomenclature
K1 Mutations
K1 Chemical substitutions
K1 Cyclic permutation
K1 Sequences
AB Modified cyclodextrins (CDs) are cyclic oligosaccharides with many applications in drug delivery, catalysis, and as active pharmaceutical ingredients. In general, they exist as distributions of structurally diverse molecules rather than single-isomer compounds. Their performance depends on the number of glucopyranose units (GPUs), and the type, number, and position of chemical substitutions in their hydroxyl groups. Effectively targeting individual species within these distributions is essential for optimizing CDs for specific applications. Computational techniques can generate large datasets to AI-driven structural optimization, but the absence of a standardized nomenclature system for modified CDs presents a major barrier to progress in this direction. This lack of consensus limits effective communication, data sharing, automation, and collaboration. To address this, a clear and extensible nomenclature for modified CDs is proposed. In this framework, GPUs are treated like amino-acid residues, with unsubstituted GPUs as reference building-blocks and substituted ones considered as mutations. This approach precisely defines substitution types and patterns, resolves cyclic permutation ambiguities, and offers versatility for both simple and complex modifications, including chiral center alterations and covalently linked CD oligomers. By introducing this standardized nomenclature, we aim to enhance molecular design, improve reproducibility, and streamline both experimental and computational research in the CD field.
PB Elsevier
SN 0144-8617
YR 2025
FD 2025-07-15
LK https://hdl.handle.net/10347/43124
UL https://hdl.handle.net/10347/43124
LA eng
NO Anderson, A. M., O'Connor, M. S., Pipkin, J., Malanga, M., Sohajda, T., Loftsson, T., Szente, L., García-Fandiño, R., & Piñeiro, Á. (2025). A comprehensive nomenclature system for cyclodextrins. “Carbohydrate Polymers”, 360, 123600. https://doi.org/10.1016/j.carbpol.2025.123600
NO This work was supported by the European Union's Horizon Europe Research and Innovation Programme (Marie Sklodowska-Curie grant agreement Bicyclos N 101130235), the Spanish Agencia Estatal de Investigación (AEI) and the ERDF (PID2019-111327GB-I00, PDC2022-133402-I00, PID2022-141534OB-I00 and CNS2023-144353), by Xunta de Galicia (ED431C 2021/21 and Centro de investigación do Sistema universitario de Galicia accreditation 2023-2027, ED431G 2023/03) and the European Union (European Regional Development Fund – ERDF). We acknowledge CESGA for providing computational support.
DS Minerva
RD 29 abr 2026