Multi-Dimensional Elimination of β-Lactams in the Rural Wetland: Molecule Design and Screening for More Antibacterial and Degradable Substitutes

• Published in: Molecules (Basel, Switzerland) Vol. 27; no. 23; p. 8434
• Main Authors: Sun, Shuhai, Li, Zhuang, Ren, Zhixing, Li, Yu
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 02.12.2022; MDPI
• Subjects: Adsorption; Amides; Amino acids; Analysis; Anti-Bacterial Agents - pharmacology; Antibiotics; Aquatic environment; Aquatic plants; Artificial wetlands; Beta lactamases; beta-Lactams - pharmacology; Biodegradation; combined biodegradation; constructed wetland; Design; Economic conditions; Efficiency; Homology; Microorganisms; Mineralization; Molecular docking; Molecular Docking Simulation; Molecular dynamics; molecular dynamics simulation; molecular modification; Mutation; Oxytetracycline; Penicillin; Penicillin-Binding Proteins; Penicillins; Plant Breeding; Plant roots; Plant species; Protein binding; Proteins; Purification; Rural areas; Secretions; Sewage; Sewage treatment; Sewage treatment plants; Structure-activity relationships; Substitutes; Wastewater; Wastewater discharges; Wastewater treatment; Wetlands; β-Lactam antibiotics; β-lactams; China; β-lactams; constructed wetland; molecular docking; combined biodegradation; molecular modification; molecular dynamics simulation
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules27238434

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 (β-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 β-lactams. Using penicillin (PNC) as the target molecule, combined with contour maps for substitute modification, a three-dimensional quantitative structure-activity relationship (3D-QSAR) model was constructed for the high-performance combined biodegradation of β-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 were constructed to have antibacterial resistance against β-lactams. The molecular docking was applied to obtain the target substitute by analyzing the degree of antibacterial resistance of β-lactam substitute. The combined biodegradation of β-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 , , and . were employed.