Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes
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...
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| Format: | Article |
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MDPI AG
2022-07-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/14/7705 |
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| author | Agnieszka Krzemińska José-Emilio Sánchez-Aparicio Jean-Didier Maréchal Agata Paneth Piotr Paneth |
| author_facet | Agnieszka Krzemińska José-Emilio Sánchez-Aparicio Jean-Didier Maréchal Agata Paneth Piotr Paneth |
| author_sort | Agnieszka Krzemińska |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-09T10:16:57Z |
| format | Article |
| id | doaj.art-03bf65efbdf84322abbaffa5969dcb3b |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-09T10:16:57Z |
| publishDate | 2022-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-03bf65efbdf84322abbaffa5969dcb3b2023-12-01T22:14:53ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-07-012314770510.3390/ijms23147705Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 EnzymesAgnieszka Krzemińska0José-Emilio Sánchez-Aparicio1Jean-Didier Maréchal2Agata Paneth3Piotr Paneth4International Center for Research on Innovative Biobased Materials (ICRI-BioM)-International Research Agenda, Lodz University of Technology, Żeromskiego 116, 90-924 Lodz, PolandInsilichem, Departament de Química, Facultat de Ciències, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Barcelona, SpainInsilichem, Departament de Química, Facultat de Ciències, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Barcelona, SpainDepartment of Organic Chemistry, Medical University of Lublin, Chodźki 4a, 20-093 Lublin, PolandInternational Center for Research on Innovative Biobased Materials (ICRI-BioM)-International Research Agenda, Lodz University of Technology, Żeromskiego 116, 90-924 Lodz, PolandDisaccharide 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.https://www.mdpi.com/1422-0067/23/14/7705disaccharidescomplexationdockingDFTGaudiMM |
| spellingShingle | Agnieszka Krzemińska José-Emilio Sánchez-Aparicio Jean-Didier Maréchal Agata Paneth Piotr Paneth Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes International Journal of Molecular Sciences disaccharides complexation docking DFT GaudiMM |
| title | Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes |
| title_full | Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes |
| title_fullStr | Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes |
| title_full_unstemmed | Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes |
| title_short | Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes |
| title_sort | influence of association on binding of disaccharides to ykl 39 and hhyal 1 enzymes |
| topic | disaccharides complexation docking DFT GaudiMM |
| url | https://www.mdpi.com/1422-0067/23/14/7705 |
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