Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em>
Cyclodextrins (CDs) are cyclic oligosaccharides composed of glucopyranose units bonded together to form a truncated cone that can make inclusion complexes with guest molecules. The <em>α</em>, <em>β</em>, and <em>γ</em>-CDs, which respectively comprise six, seven...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Faculty of Science, University of Peradeniya, Sri Lanka
2021-10-01
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| Series: | Ceylon Journal of Science |
| Subjects: | |
| Online Access: | https://cjs.sljol.info/articles/7922 |
| _version_ | 1797984469566619648 |
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| author | N. R. M. Nelumdeniya R. J. K. U. Ranatunga |
| author_facet | N. R. M. Nelumdeniya R. J. K. U. Ranatunga |
| author_sort | N. R. M. Nelumdeniya |
| collection | DOAJ |
| description | Cyclodextrins (CDs) are cyclic oligosaccharides composed of glucopyranose units bonded together to form a truncated cone that can make inclusion complexes with guest molecules. The <em>α</em>, <em>β</em>, and <em>γ</em>-CDs, which respectively comprise six, seven or eight glucopyranose units, are used extensively in pharmaceutical formulations as functional excipients. The cavity sizes of all three natural CDs have been approximated using static structures but a growing consensus is that the CDs are flexible; moreover, the size range of molecules that CDs can accommodate has not been systematically studied. Here the results of molecular dynamics simulations performed using spherical continuum probe particles of different sizes to observe the complex-forming behaviour of CDs are presented. Results revealed that CDs can make dynamic complexes with guest molecules that are larger than their reported cavity sizes. Probe particle with intermediate hydrophilicity (<em>ϵ </em>= 0.2 kcal mol<sup>-1</sup>), with nominal radius in the range of 0.5 - 1.1 Å (effective radius of 2.61 - 3.41 Å), makes the complexes with α-CD. For <em>β</em>-CD, these values range from 0.9 - 1.9 Å (3.75 - 4.26 Å) and for <em>γ</em>-CD 1.4 - 2.8 Å (3.72 - 5.09 Å) respectively. |
| first_indexed | 2024-04-11T07:02:15Z |
| format | Article |
| id | doaj.art-4c89ae0f862642c6b15baebf6ee3c2c7 |
| institution | Directory Open Access Journal |
| issn | 2513-2814 2513-230X |
| language | English |
| last_indexed | 2024-04-11T07:02:15Z |
| publishDate | 2021-10-01 |
| publisher | Faculty of Science, University of Peradeniya, Sri Lanka |
| record_format | Article |
| series | Ceylon Journal of Science |
| spelling | doaj.art-4c89ae0f862642c6b15baebf6ee3c2c72022-12-22T04:38:35ZengFaculty of Science, University of Peradeniya, Sri LankaCeylon Journal of Science2513-28142513-230X2021-10-0150532933910.4038/cjs.v50i5.79225886Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em>N. R. M. Nelumdeniya0R. J. K. U. Ranatunga1General Sir John Kotelawala Defence University, RatmalanaUniversity of Peradeniya, PeradeniyaCyclodextrins (CDs) are cyclic oligosaccharides composed of glucopyranose units bonded together to form a truncated cone that can make inclusion complexes with guest molecules. The <em>α</em>, <em>β</em>, and <em>γ</em>-CDs, which respectively comprise six, seven or eight glucopyranose units, are used extensively in pharmaceutical formulations as functional excipients. The cavity sizes of all three natural CDs have been approximated using static structures but a growing consensus is that the CDs are flexible; moreover, the size range of molecules that CDs can accommodate has not been systematically studied. Here the results of molecular dynamics simulations performed using spherical continuum probe particles of different sizes to observe the complex-forming behaviour of CDs are presented. Results revealed that CDs can make dynamic complexes with guest molecules that are larger than their reported cavity sizes. Probe particle with intermediate hydrophilicity (<em>ϵ </em>= 0.2 kcal mol<sup>-1</sup>), with nominal radius in the range of 0.5 - 1.1 Å (effective radius of 2.61 - 3.41 Å), makes the complexes with α-CD. For <em>β</em>-CD, these values range from 0.9 - 1.9 Å (3.75 - 4.26 Å) and for <em>γ</em>-CD 1.4 - 2.8 Å (3.72 - 5.09 Å) respectively.https://cjs.sljol.info/articles/7922molecular dynamics, α, β, and γ-cyclodextrins, inclusion complexation, continuum particle |
| spellingShingle | N. R. M. Nelumdeniya R. J. K. U. Ranatunga Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em> Ceylon Journal of Science molecular dynamics, α, β, and γ-cyclodextrins, inclusion complexation, continuum particle |
| title | Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em> |
| title_full | Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em> |
| title_fullStr | Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em> |
| title_full_unstemmed | Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em> |
| title_short | Complex forming behaviour of <em>α</em>, <em>β</em> and <em>γ</em>-cyclodextrins with varying size probe particles <em>in silico</em> |
| title_sort | complex forming behaviour of em α em em β em and em γ em cyclodextrins with varying size probe particles em in silico em |
| topic | molecular dynamics, α, β, and γ-cyclodextrins, inclusion complexation, continuum particle |
| url | https://cjs.sljol.info/articles/7922 |
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