DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn)
Based on density functional theory, the adsorption behavior of 5-fluorouracil (5-Fu) on B40 and its derivatives has been explored. It was observed that 5-Fu prefers to combine with the corner boron atom of the B40 cage via one of its oxygen atoms, forming a strong polar covalent B–O bond. The adsorp...
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| Veröffentlicht in: | RSC advances 2021-12, Vol.11 (62), p.39508-39517 |
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| container_title | RSC advances |
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| creator | Zhang, Li Zi-Dan Qi Ya-Ling, Ye Xiang-Hui, Li Jing-Hua, Chen Wei-Ming, Sun |
| description | Based on density functional theory, the adsorption behavior of 5-fluorouracil (5-Fu) on B40 and its derivatives has been explored. It was observed that 5-Fu prefers to combine with the corner boron atom of the B40 cage via one of its oxygen atoms, forming a strong polar covalent B–O bond. The adsorption energy of 5-Fu on B40 was calculated to be −11.15 kcal mol−1, and thus, it can be duly released from B40 by protonation in the slightly acidic environment of tumor tissue, which makes for reducing the toxic and side effects of this drug. Additionally, the substituent and embedding effect of Mg, Al, Si, Mn, Cu, and Zn atoms on the drug delivery performance of B40 have been also considered. We hope this work could offer some implications for the potential application of boron-based nanomaterials, such as B40 in drug delivery. |
| doi_str_mv | 10.1039/d1ra08308b |
| format | Article |
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It was observed that 5-Fu prefers to combine with the corner boron atom of the B40 cage via one of its oxygen atoms, forming a strong polar covalent B–O bond. The adsorption energy of 5-Fu on B40 was calculated to be −11.15 kcal mol−1, and thus, it can be duly released from B40 by protonation in the slightly acidic environment of tumor tissue, which makes for reducing the toxic and side effects of this drug. Additionally, the substituent and embedding effect of Mg, Al, Si, Mn, Cu, and Zn atoms on the drug delivery performance of B40 have been also considered. 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It was observed that 5-Fu prefers to combine with the corner boron atom of the B40 cage via one of its oxygen atoms, forming a strong polar covalent B–O bond. The adsorption energy of 5-Fu on B40 was calculated to be −11.15 kcal mol−1, and thus, it can be duly released from B40 by protonation in the slightly acidic environment of tumor tissue, which makes for reducing the toxic and side effects of this drug. Additionally, the substituent and embedding effect of Mg, Al, Si, Mn, Cu, and Zn atoms on the drug delivery performance of B40 have been also considered. We hope this work could offer some implications for the potential application of boron-based nanomaterials, such as B40 in drug delivery.</description><subject>Adsorption</subject><subject>Aluminum</subject><subject>Boron</subject><subject>Chemistry</subject><subject>Copper</subject><subject>Density functional theory</subject><subject>Magnesium</subject><subject>Manganese</subject><subject>Nanomaterials</subject><subject>Oxygen atoms</subject><subject>Protonation</subject><subject>Side effects</subject><subject>Silicon</subject><subject>Zinc</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpdkT1PwzAQhi0EolXpwi-wxFKkBOzEduwBRFsoIDVioCwskZ04barUDk6C1H-PER2AW-7r0Xu6OwDOMbrCKBbXBXYS8RhxdQSGESIsjBATx7_iARi37RZ5YxRHDJ-CQUyJiAjnQ6DuFyvYdn2xh9bAbqOhLFrrmq7yqS0hDcu6t872TuZV_c3MCArgLBZpAKUpYHrnC3CSwhuYrgM4rQP4WgUwNQGc9wF8N5dn4KSUdavHBz8Cb4uH1fwpXL48Ps-ny7CJUdKFUcEirZIk0UJRgbWkSnBECFVcMs6EyhOlFSUlx4LhkvkNEPacyJmkcaniEbj90W16tdNFrk3nZJ01rtpJt8-srLK_HVNtsrX9zISfQrDwApODgLMfvW67bFe1ua5rabTt2yxilDNCEow9evEP3foTGb-ep5BI_N39d74AMvR3Og</recordid><startdate>20211213</startdate><enddate>20211213</enddate><creator>Zhang, Li</creator><creator>Zi-Dan Qi</creator><creator>Ya-Ling, Ye</creator><creator>Xiang-Hui, Li</creator><creator>Jing-Hua, Chen</creator><creator>Wei-Ming, Sun</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20211213</creationdate><title>DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn)</title><author>Zhang, Li ; Zi-Dan Qi ; Ya-Ling, Ye ; Xiang-Hui, Li ; Jing-Hua, Chen ; Wei-Ming, Sun</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p307t-2d62eb777e9b591ea5b980445b8a6869bc7beb54f81961f64920191e9c6a53fb3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Adsorption</topic><topic>Aluminum</topic><topic>Boron</topic><topic>Chemistry</topic><topic>Copper</topic><topic>Density functional theory</topic><topic>Magnesium</topic><topic>Manganese</topic><topic>Nanomaterials</topic><topic>Oxygen atoms</topic><topic>Protonation</topic><topic>Side effects</topic><topic>Silicon</topic><topic>Zinc</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhang, Li</creatorcontrib><creatorcontrib>Zi-Dan Qi</creatorcontrib><creatorcontrib>Ya-Ling, Ye</creatorcontrib><creatorcontrib>Xiang-Hui, Li</creatorcontrib><creatorcontrib>Jing-Hua, Chen</creatorcontrib><creatorcontrib>Wei-Ming, Sun</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhang, Li</au><au>Zi-Dan Qi</au><au>Ya-Ling, Ye</au><au>Xiang-Hui, Li</au><au>Jing-Hua, Chen</au><au>Wei-Ming, Sun</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn)</atitle><jtitle>RSC advances</jtitle><date>2021-12-13</date><risdate>2021</risdate><volume>11</volume><issue>62</issue><spage>39508</spage><epage>39517</epage><pages>39508-39517</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>Based on density functional theory, the adsorption behavior of 5-fluorouracil (5-Fu) on B40 and its derivatives has been explored. It was observed that 5-Fu prefers to combine with the corner boron atom of the B40 cage via one of its oxygen atoms, forming a strong polar covalent B–O bond. The adsorption energy of 5-Fu on B40 was calculated to be −11.15 kcal mol−1, and thus, it can be duly released from B40 by protonation in the slightly acidic environment of tumor tissue, which makes for reducing the toxic and side effects of this drug. Additionally, the substituent and embedding effect of Mg, Al, Si, Mn, Cu, and Zn atoms on the drug delivery performance of B40 have been also considered. We hope this work could offer some implications for the potential application of boron-based nanomaterials, such as B40 in drug delivery.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>35492488</pmid><doi>10.1039/d1ra08308b</doi><tpages>10</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | RSC advances, 2021-12, Vol.11 (62), p.39508-39517 |
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| language | eng |
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| source | DOAJ Directory of Open Access Journals; PubMed Central Open Access; EZB-FREE-00999 freely available EZB journals; PubMed Central |
| subjects | Adsorption Aluminum Boron Chemistry Copper Density functional theory Magnesium Manganese Nanomaterials Oxygen atoms Protonation Side effects Silicon Zinc |
| title | DFT study on the adsorption of 5-fluorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn) |
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