Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds
The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions. By s...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-08-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/22/17/9272 |
| _version_ | 1797521374204395520 |
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| author | Janusz Cukras Joanna Sadlej |
| author_facet | Janusz Cukras Joanna Sadlej |
| author_sort | Janusz Cukras |
| collection | DOAJ |
| description | The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions. By stressing the quantum chemical point of view, here, we review the advances in the field highlighting differences and similarities among the chemicals within this group. The binding of the anesthetics to their partners has been analyzed by Symmetry-Adapted Perturbation Theory to provide insight into the nature of the interaction and the modeling of the adducts/complexes allows us to rationalize their anesthetic properties. A new approach in the frame of microtubule concept and the importance of lipid rafts and channels in membranes is also discussed. |
| first_indexed | 2024-03-10T08:11:41Z |
| format | Article |
| id | doaj.art-6fd1d60b24474de58f0ca37c056e4a90 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T08:11:41Z |
| publishDate | 2021-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-6fd1d60b24474de58f0ca37c056e4a902023-11-22T10:40:46ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672021-08-012217927210.3390/ijms22179272Towards Quantum-Chemical Modeling of the Activity of Anesthetic CompoundsJanusz Cukras0Joanna Sadlej1Laboratory of Spectroscopy and Intermolecular Interactions, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, PolandFaculty of Mathematics and Natural Sciences, Cardinal Stefan Wyszynski University, Wójcickiego 1/3, 01-938 Warsaw, PolandThe modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions. By stressing the quantum chemical point of view, here, we review the advances in the field highlighting differences and similarities among the chemicals within this group. The binding of the anesthetics to their partners has been analyzed by Symmetry-Adapted Perturbation Theory to provide insight into the nature of the interaction and the modeling of the adducts/complexes allows us to rationalize their anesthetic properties. A new approach in the frame of microtubule concept and the importance of lipid rafts and channels in membranes is also discussed.https://www.mdpi.com/1422-0067/22/17/9272anestheticsxenonintermolecular interactionsDFTmolecular dynamicsONIOM |
| spellingShingle | Janusz Cukras Joanna Sadlej Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds International Journal of Molecular Sciences anesthetics xenon intermolecular interactions DFT molecular dynamics ONIOM |
| title | Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds |
| title_full | Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds |
| title_fullStr | Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds |
| title_full_unstemmed | Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds |
| title_short | Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds |
| title_sort | towards quantum chemical modeling of the activity of anesthetic compounds |
| topic | anesthetics xenon intermolecular interactions DFT molecular dynamics ONIOM |
| url | https://www.mdpi.com/1422-0067/22/17/9272 |
| work_keys_str_mv | AT januszcukras towardsquantumchemicalmodelingoftheactivityofanestheticcompounds AT joannasadlej towardsquantumchemicalmodelingoftheactivityofanestheticcompounds |