Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril
Abstract Here, the encapsulation behavior of Cucurbit[7]uril (CB[7]) is studied for six organic UV filters, i.e., benzophenone, homosalate, oxybenzone, dioxybenzone, sulisobenzone, and para aminobenzoic acid (PABA) using density functional theory (DFT). The thermodynamic stability of the designed sy...
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Nature Portfolio
2025-08-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-10388-1 |
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| author | Faizan Ullah Maria Maqbool Nadeem S. Sheikh Imene Bayach Khurshid Ayub |
| author_facet | Faizan Ullah Maria Maqbool Nadeem S. Sheikh Imene Bayach Khurshid Ayub |
| author_sort | Faizan Ullah |
| collection | DOAJ |
| description | Abstract Here, the encapsulation behavior of Cucurbit[7]uril (CB[7]) is studied for six organic UV filters, i.e., benzophenone, homosalate, oxybenzone, dioxybenzone, sulisobenzone, and para aminobenzoic acid (PABA) using density functional theory (DFT). The thermodynamic stability of the designed systems is ensured by the values of interaction energies ranging from − 11.78 to -20.42 kcal/mol, with the highest value observed for dioxybenzone@CB[7]. Non-covalent interaction (NCI) analysis highlights the prevalence of van der Waals interactions in host-guest complexes, supported by quantum theory of atoms in molecule (QTAIM) analysis. The values of interaction energies of individual bonds in QTAIM analysis fall below 3 kcal/mol confirming the van der Waals interactions between the host and guest species. Frontier molecular orbital (FMO) and density of states (DOS) analyses indicate decreased energy gaps in the complexes compared to bare species, while natural bond orbital (NBO) analysis reveals charge transfer from host to guests with the highest observed for oxybenzone@CB[7] (-0.019|e|). Recovery time and desorption energy analysis highlight dioxybenzone@CB[7] as the most strongly adsorbed complex, while benzophenone@CB[7] being the least. The analysis also suggest a decrease in recovery time with increasing temperature (i.e., least for benzophenone@belt complex, i.e., 2.7 $$\:\times\:$$ 10−6 s at 400 K). These findings illustrate CB[7] as an efficient host for encapsulating organic UV filters, offering a promising approach for reducing their negative ecological consequences. |
| format | Article |
| id | doaj-art-07ecb266a7974ddc88c581e88afca6f5 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-07ecb266a7974ddc88c581e88afca6f52025-08-20T03:45:59ZengNature PortfolioScientific Reports2045-23222025-08-0115112010.1038/s41598-025-10388-1Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]urilFaizan Ullah0Maria Maqbool1Nadeem S. Sheikh2Imene Bayach3Khurshid Ayub4Institute of Chemistry, Khwaja Fareed University of Engineering & Information TechnologyDepartment of Chemistry, COMSATS UniversityChemical Sciences, Faculty of Science, Universiti Brunei DarussalamDepartment of Chemistry, College of Science, King Faisal UniversityDepartment of Chemistry, COMSATS UniversityAbstract Here, the encapsulation behavior of Cucurbit[7]uril (CB[7]) is studied for six organic UV filters, i.e., benzophenone, homosalate, oxybenzone, dioxybenzone, sulisobenzone, and para aminobenzoic acid (PABA) using density functional theory (DFT). The thermodynamic stability of the designed systems is ensured by the values of interaction energies ranging from − 11.78 to -20.42 kcal/mol, with the highest value observed for dioxybenzone@CB[7]. Non-covalent interaction (NCI) analysis highlights the prevalence of van der Waals interactions in host-guest complexes, supported by quantum theory of atoms in molecule (QTAIM) analysis. The values of interaction energies of individual bonds in QTAIM analysis fall below 3 kcal/mol confirming the van der Waals interactions between the host and guest species. Frontier molecular orbital (FMO) and density of states (DOS) analyses indicate decreased energy gaps in the complexes compared to bare species, while natural bond orbital (NBO) analysis reveals charge transfer from host to guests with the highest observed for oxybenzone@CB[7] (-0.019|e|). Recovery time and desorption energy analysis highlight dioxybenzone@CB[7] as the most strongly adsorbed complex, while benzophenone@CB[7] being the least. The analysis also suggest a decrease in recovery time with increasing temperature (i.e., least for benzophenone@belt complex, i.e., 2.7 $$\:\times\:$$ 10−6 s at 400 K). These findings illustrate CB[7] as an efficient host for encapsulating organic UV filters, offering a promising approach for reducing their negative ecological consequences.https://doi.org/10.1038/s41598-025-10388-1Host-guest complexesWater pollutionOrganic UV filtersCucurbit[7]urilQTAIM analysis |
| spellingShingle | Faizan Ullah Maria Maqbool Nadeem S. Sheikh Imene Bayach Khurshid Ayub Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril Scientific Reports Host-guest complexes Water pollution Organic UV filters Cucurbit[7]uril QTAIM analysis |
| title | Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril |
| title_full | Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril |
| title_fullStr | Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril |
| title_full_unstemmed | Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril |
| title_short | Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril |
| title_sort | scavenging sunblock agents from aquatic environment through encapsulation in cucurbit 7 uril |
| topic | Host-guest complexes Water pollution Organic UV filters Cucurbit[7]uril QTAIM analysis |
| url | https://doi.org/10.1038/s41598-025-10388-1 |
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