{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T21:48:51Z","timestamp":1783028931881,"version":"3.54.6"},"reference-count":62,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2022,12,2]],"date-time":"2022-12-02T00:00:00Z","timestamp":1669939200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Restricted economic conditions and limited sewage treatment facilities in rural areas lead to the discharge of small-scale breeding wastewater containing higher values of residual beta-lactam antibiotics (\u03b2-lactams), which seriously threatens the aquatic environment. In this paper, molecular docking and a comprehensive method were performed to quantify and fit the source modification for the combined biodegradation of \u03b2-lactams. Using penicillin (PNC) as the target molecule, combined with contour maps for substitute modification, a three-dimensional quantitative structure\u2013activity relationship (3D-QSAR) model was constructed for the high-performance combined biodegradation of \u03b2-lactams. The selected candidate with better environmental friendliness, functionality, and high performance was screened. By using the homology modeling algorithms, the mutant penicillin-binding proteins (PBPs) of Escherichia coli were constructed to have antibacterial resistance against \u03b2-lactams. The molecular docking was applied to obtain the target substitute by analyzing the degree of antibacterial resistance of \u03b2-lactam substitute. The combined biodegradation of \u03b2-lactams and substitute in the constructed wetland (CW) by different wetland plant root secretions was studied using molecular dynamics simulations. The result showed a 49.28% higher biodegradation of the substitutes than PNC when the combined wetland plant species of Eichhornia crassipes, Phragmites australis, and Canna indica L. were employed.<\/jats:p>","DOI":"10.3390\/molecules27238434","type":"journal-article","created":{"date-parts":[[2022,12,2]],"date-time":"2022-12-02T03:00:36Z","timestamp":1669950036000},"page":"8434","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Multi-Dimensional Elimination of \u03b2-Lactams in the Rural Wetland: Molecule Design and Screening for More Antibacterial and Degradable Substitutes"],"prefix":"10.3390","volume":"27","author":[{"given":"Shuhai","family":"Sun","sequence":"first","affiliation":[{"name":"School of Hydraulic and Environmental Engineering, Changchun Institute of Technology, Changchun 130012, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhuang","family":"Li","sequence":"additional","affiliation":[{"name":"School of Hydraulic and Environmental Engineering, Changchun Institute of Technology, Changchun 130012, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhixing","family":"Ren","sequence":"additional","affiliation":[{"name":"College of Forestry, Northeast Forestry University, Harbin 150040, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1430-7989","authenticated-orcid":false,"given":"Yu","family":"Li","sequence":"additional","affiliation":[{"name":"MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,12,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/S0048-9697(98)00337-4","article-title":"Occurrence of Antibiotics in the Aquatic Environment","volume":"225","author":"Hirsch","year":"1999","journal-title":"Sci. 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