Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation
Phthalic acid esters (PAEs) have the characteristics of environmental persistence. Therefore, improving the biodegradability of PAEs is the key to reducing the extent of ecological harm realized. Firstly, the scoring function values of PAEs docking with various degrading enzymes in sewage treatment...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-12-01
|
| Series: | Toxics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2305-6304/10/12/783 |
| _version_ | 1797455142041157632 |
|---|---|
| author | Shuhai Sun Qilin Zuo Meijin Du Yu Li |
| author_facet | Shuhai Sun Qilin Zuo Meijin Du Yu Li |
| author_sort | Shuhai Sun |
| collection | DOAJ |
| description | Phthalic acid esters (PAEs) have the characteristics of environmental persistence. Therefore, improving the biodegradability of PAEs is the key to reducing the extent of ecological harm realized. Firstly, the scoring function values of PAEs docking with various degrading enzymes in sewage treatment were calculated. Based on this, a 3D-quantitative structure-activity relationship (3D-QSAR) model for PAE biodegradability was built, and 38 PAE substitutes were created. By predicting the endocrine-disrupting toxicity and functions of PAE substitutes, two types of PAE substitutes that are easily degraded by microorganisms, have low toxicity, and remain functional were successfully screened. Meanwhile, the differences in the mechanism of molecular degradation difference before and after PAE modification were analyzed based on the distribution characteristics of amino acid residues in the molecular docking complex. Finally, the photodegradability and microbial degradability of the PAE substitutes in the soil environment was evaluated. From the 3D-QSAR model design perspective, the modification mechanism of PAE substitutes suitable for sewage treatment and soil environment degradation was analyzed. We aim to improve the biodegradability of PAEs at the source and provide theoretical support for alleviating the environmental hazards of using PAEs. |
| first_indexed | 2024-03-09T15:47:15Z |
| format | Article |
| id | doaj.art-f89b72604ec44da8ad27361dc5c3f121 |
| institution | Directory Open Access Journal |
| issn | 2305-6304 |
| language | English |
| last_indexed | 2024-03-09T15:47:15Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Toxics |
| spelling | doaj.art-f89b72604ec44da8ad27361dc5c3f1212023-11-24T18:25:52ZengMDPI AGToxics2305-63042022-12-01101278310.3390/toxics10120783Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil RemediationShuhai Sun0Qilin Zuo1Meijin Du2Yu Li3School of Hydraulic and Environmental Engineering, Changchun Institute of Technology, Changchun 130012, ChinaSchool of Hydraulic and Environmental Engineering, Changchun Institute of Technology, Changchun 130012, ChinaMOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, ChinaMOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, ChinaPhthalic acid esters (PAEs) have the characteristics of environmental persistence. Therefore, improving the biodegradability of PAEs is the key to reducing the extent of ecological harm realized. Firstly, the scoring function values of PAEs docking with various degrading enzymes in sewage treatment were calculated. Based on this, a 3D-quantitative structure-activity relationship (3D-QSAR) model for PAE biodegradability was built, and 38 PAE substitutes were created. By predicting the endocrine-disrupting toxicity and functions of PAE substitutes, two types of PAE substitutes that are easily degraded by microorganisms, have low toxicity, and remain functional were successfully screened. Meanwhile, the differences in the mechanism of molecular degradation difference before and after PAE modification were analyzed based on the distribution characteristics of amino acid residues in the molecular docking complex. Finally, the photodegradability and microbial degradability of the PAE substitutes in the soil environment was evaluated. From the 3D-QSAR model design perspective, the modification mechanism of PAE substitutes suitable for sewage treatment and soil environment degradation was analyzed. We aim to improve the biodegradability of PAEs at the source and provide theoretical support for alleviating the environmental hazards of using PAEs.https://www.mdpi.com/2305-6304/10/12/783phthalic acid esters3D-quantitative structure-activity relationshipmicrobial degradation of sewage and soilphotodegradationendocrine disrupting toxicitymolecular docking |
| spellingShingle | Shuhai Sun Qilin Zuo Meijin Du Yu Li Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation Toxics phthalic acid esters 3D-quantitative structure-activity relationship microbial degradation of sewage and soil photodegradation endocrine disrupting toxicity molecular docking |
| title | Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation |
| title_full | Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation |
| title_fullStr | Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation |
| title_full_unstemmed | Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation |
| title_short | Molecular Design and Mechanism Analysis of Phthalic Acid Ester Substitutes: Improved Biodegradability in Processes of Sewage Treatment and Soil Remediation |
| title_sort | molecular design and mechanism analysis of phthalic acid ester substitutes improved biodegradability in processes of sewage treatment and soil remediation |
| topic | phthalic acid esters 3D-quantitative structure-activity relationship microbial degradation of sewage and soil photodegradation endocrine disrupting toxicity molecular docking |
| url | https://www.mdpi.com/2305-6304/10/12/783 |
| work_keys_str_mv | AT shuhaisun moleculardesignandmechanismanalysisofphthalicacidestersubstitutesimprovedbiodegradabilityinprocessesofsewagetreatmentandsoilremediation AT qilinzuo moleculardesignandmechanismanalysisofphthalicacidestersubstitutesimprovedbiodegradabilityinprocessesofsewagetreatmentandsoilremediation AT meijindu moleculardesignandmechanismanalysisofphthalicacidestersubstitutesimprovedbiodegradabilityinprocessesofsewagetreatmentandsoilremediation AT yuli moleculardesignandmechanismanalysisofphthalicacidestersubstitutesimprovedbiodegradabilityinprocessesofsewagetreatmentandsoilremediation |