Predicting enantiomer migration order of levobunolol via sequential computational modeling
Pollyanna Pinto Maia, Rafaela Maia Della-Sávia Freitas, Luciana Guimarães, Clebio Soares Nascimento · 2026
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Description
Pollyanna Pinto Maia and co-authors present a 2026 computational chemistry study predicting how the two mirror-image forms of levobunolol separate. Levobunolol is a beta-blocker drug used in eye drops for glaucoma. Its two enantiomers, mirror-image molecules, behave differently, and only one is therapeutically active. The team modeled how each form binds inside ring-shaped sugar selectors called cyclodextrins, using quantum and semi-empirical calculations in gas and water.
The active S form consistently formed more stable complexes than the R form with both selectors tested. With the best selector, a sulfated cyclodextrin, binding free energy was far stronger for the S form, giving a large energy gap that signals exceptional selectivity. The analysis credits a more compact network of hydrogen bonds and better shape fit. The authors predict the S form will migrate more slowly in separation runs.
Catalog record
| CREATOR | Pollyanna Pinto Maia, Rafaela Maia Della-Sávia Freitas, Luciana Guimarães, Clebio Soares Nascimento |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 32967 |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |