The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study
The supramolecular host-guest complexation of the first-line anticancer drug Vemurafenib (VFB) with β-cyclodextrin (β-CD) and cucurbit[7]uril (CB7) is computationally investigated employing the DFT/TD-DFT method in implicit aqueous solutions. The structures of the 1:1 complexes of VFB:β-CD and VFB:C...
محفوظ في:
| المؤلف الرئيسي: | |
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| التنسيق: | article |
| منشور في: |
2020
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| الموضوعات: | |
| الوصول للمادة أونلاين: | http://dx.doi.org/10.1016/j.comptc.2020.113026 https://www.sciencedirect.com/science/article/pii/S2210271X20303261 http://hdl.handle.net/10576/53227 |
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| _version_ | 1857415085099581440 |
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| author | Abdulilah Dawoud, Bani-Yaseen |
| author_facet | Abdulilah Dawoud, Bani-Yaseen |
| author_role | author |
| dc.creator.none.fl_str_mv | Abdulilah Dawoud, Bani-Yaseen |
| dc.date.none.fl_str_mv | 2020-09-12 2024-03-19T10:00:44Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | http://dx.doi.org/10.1016/j.comptc.2020.113026 Bani-Yaseen, A. D. (2020). The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit [7] uril as drug photoprotecting systems: A DFT/TD-DFT study. Computational and Theoretical Chemistry, 1191, 113026. 2210-271X https://www.sciencedirect.com/science/article/pii/S2210271X20303261 http://hdl.handle.net/10576/53227 1191 2210-2728 |
| dc.language.none.fl_str_mv | en |
| dc.publisher.none.fl_str_mv | Elsevier |
| dc.rights.none.fl_str_mv | http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Vemurafenib Photoprotection Supramolecular complexes β-cyclodextrin Cucurbit[7]uril DFT/TD-DFT |
| dc.title.none.fl_str_mv | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study |
| dc.type.none.fl_str_mv | Article info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | The supramolecular host-guest complexation of the first-line anticancer drug Vemurafenib (VFB) with β-cyclodextrin (β-CD) and cucurbit[7]uril (CB7) is computationally investigated employing the DFT/TD-DFT method in implicit aqueous solutions. The structures of the 1:1 complexes of VFB:β-CD and VFB:CB7 are stabilized by intermolecular hydrogen bonds (HB) that are oriented at the rims of the host molecules with an average length of 2.00 Å. The results of the thermodynamic quantities revealed Δ G° values of −15.3 and −6.2 kcal/mol associated with the formation of VFB:β-CD-I and VFB:CB7-I complexes, respectively. These results suggest that the supramolecular host-guest complexation of VFB with β-CD is favored over CB7, which in turn can be attributed to the formation of cooperative HBs. The stability of the examined complexes was verified as revealed by molecular dynamics analyses, where these complexes exhibited changes of only ±0.02 kcal/mol and ±0.06 Å in their total energy and length of key HBs, respectively. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | qu_df436e9d552b824f3695573c9ad1bd26 |
| identifier_str_mv | Bani-Yaseen, A. D. (2020). The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit [7] uril as drug photoprotecting systems: A DFT/TD-DFT study. Computational and Theoretical Chemistry, 1191, 113026. 2210-271X 1191 2210-2728 |
| language_invalid_str_mv | en |
| network_acronym_str | qu |
| network_name_str | Qatar University repository |
| oai_identifier_str | oai:qspace.qu.edu.qa:10576/53227 |
| publishDate | 2020 |
| publisher.none.fl_str_mv | Elsevier |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | http://creativecommons.org/licenses/by/4.0/ |
| spelling | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT studyAbdulilah Dawoud, Bani-YaseenVemurafenibPhotoprotectionSupramolecular complexesβ-cyclodextrinCucurbit[7]urilDFT/TD-DFTThe supramolecular host-guest complexation of the first-line anticancer drug Vemurafenib (VFB) with β-cyclodextrin (β-CD) and cucurbit[7]uril (CB7) is computationally investigated employing the DFT/TD-DFT method in implicit aqueous solutions. The structures of the 1:1 complexes of VFB:β-CD and VFB:CB7 are stabilized by intermolecular hydrogen bonds (HB) that are oriented at the rims of the host molecules with an average length of 2.00 Å. The results of the thermodynamic quantities revealed Δ G° values of −15.3 and −6.2 kcal/mol associated with the formation of VFB:β-CD-I and VFB:CB7-I complexes, respectively. These results suggest that the supramolecular host-guest complexation of VFB with β-CD is favored over CB7, which in turn can be attributed to the formation of cooperative HBs. The stability of the examined complexes was verified as revealed by molecular dynamics analyses, where these complexes exhibited changes of only ±0.02 kcal/mol and ±0.06 Å in their total energy and length of key HBs, respectively.This work was supported by the Qatar University , Qatar, ( QUCD-CAS-2020-1 ).Elsevier2024-03-19T10:00:44Z2020-09-12Articleinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://dx.doi.org/10.1016/j.comptc.2020.113026Bani-Yaseen, A. D. (2020). The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit [7] uril as drug photoprotecting systems: A DFT/TD-DFT study. Computational and Theoretical Chemistry, 1191, 113026.2210-271Xhttps://www.sciencedirect.com/science/article/pii/S2210271X20303261http://hdl.handle.net/10576/5322711912210-2728enhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:qspace.qu.edu.qa:10576/532272024-07-23T15:53:11Z |
| spellingShingle | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study Abdulilah Dawoud, Bani-Yaseen Vemurafenib Photoprotection Supramolecular complexes β-cyclodextrin Cucurbit[7]uril DFT/TD-DFT |
| status_str | publishedVersion |
| title | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study |
| title_full | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study |
| title_fullStr | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study |
| title_full_unstemmed | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study |
| title_short | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study |
| title_sort | The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT study |
| topic | Vemurafenib Photoprotection Supramolecular complexes β-cyclodextrin Cucurbit[7]uril DFT/TD-DFT |
| url | http://dx.doi.org/10.1016/j.comptc.2020.113026 https://www.sciencedirect.com/science/article/pii/S2210271X20303261 http://hdl.handle.net/10576/53227 |