Host-guest complexation of cucurbit[7]uril and cucurbit[8]uril with the antimuscarinic drugs tropicamide and atropine.

Autor: Nikolova V; Faculty of Chemistry and Pharmacy, Sofia University 'St. Kliment Ohridski', 1164, Sofia, Bulgaria., Dobrev S; Institute of Optical Materials and Technologies 'Acad. J. Malinowski', Bulgarian Academy of Sciences, 1113, Sofia, Bulgaria., Kircheva N; Institute of Optical Materials and Technologies 'Acad. J. Malinowski', Bulgarian Academy of Sciences, 1113, Sofia, Bulgaria., Yordanova V; Faculty of Chemistry and Pharmacy, Sofia University 'St. Kliment Ohridski', 1164, Sofia, Bulgaria., Dudev T; Faculty of Chemistry and Pharmacy, Sofia University 'St. Kliment Ohridski', 1164, Sofia, Bulgaria. Electronic address: t.dudev@chem.uni-sofia.bg., Angelova S; Institute of Optical Materials and Technologies 'Acad. J. Malinowski', Bulgarian Academy of Sciences, 1113, Sofia, Bulgaria. Electronic address: sea@iomt.bas.bg.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2023 Mar; Vol. 119, pp. 108380. Date of Electronic Publication: 2022 Nov 22.
DOI: 10.1016/j.jmgm.2022.108380
Abstrakt: Cucurbiturils are useful excipients in eye drop formulations: they can increase the water solubility of the drug, enhance drug absorption into the eye, improve aqueous stability and reduce local irritation. Effective and safe drug delivery is, however, a challenge and the information on the host (CBs)/guest (tropicamide and atropine) interactions can help improving the existing treatments and develop novel therapies not limited only to eye diseases/conditions. Since this carrier system can easily modify the properties of the drug and ensure its delivery at the targeted ocular tissue, further insight into the intimate mechanism of the host-guest recognition is crucial. The present DFT/SMD study focuses on the role of numerous factors governing this process, namely the specific position of the guest molecule in the cavity of the cucurbituril, the ionization form (non/protonated) of the antimuscarinic drug, the dielectric constant of the medium, and the size of the cavitant pore. The obtained results are in line with experimental observations and shed light on the mechanism, at atomic resolution, of recognition between the CBs and the two parasympatholytic drugs.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2022 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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