Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
Krzemińska, Agnieszka (Lodz University of Technology)
Sánchez-Aparicio, José-Emilio (Universitat Autònoma de Barcelona. Departament de Química)
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
Paneth, Agata (Medical University of Lublin)
Paneth, Piotr (Lodz University of Technology)

Data:	2022
Resum:	Disaccharide complexes have been shown experimentally to be useful for drug delivery or as an antifouling surface biofilm, and are promising drug-encapsulation and delivery candidates. Although such complexes are intended for medical applications, to date no studies at the molecular level have been devoted to the influence of complexation on the enzymatic decomposition of polysaccharides. A theoretical approach to this problem has been hampered by the lack of a suitable computational tool for binding such non-covalent complexes to enzymes. Herein, we combine quantum-mechanical calculations of disaccharides complexes with a nonstandard docking GaudiMM engine that can perform such a task. Our results on four different complexes show that they are mostly stabilized by electrostatic interactions and hydrogen bonds. This strong non-covalent stabilization demonstrates the studied complexes are some excellent candidates for self-assembly smart materials, useful for drug encapsulation and delivery. Their advantage lies also in their biocompatible and biodegradable character.
Ajuts:	Agencia Estatal de Investigación PID-2020-116861GB-I00
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Matèria:	Disaccharides ; Complexation ; Docking ; DFT ; GaudiMM
Publicat a:	International journal of molecular sciences, Vol. 23 Núm. 14 (july 2022) , p. 7705, ISSN 1422-0067

DOI: 10.3390/ijms23147705
PMID: 35887053

12 p, 4.3 MB

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