Theoretical design and process control of neonicotinoids insecticides suitable for synergistic degradation with the rubisco enzyme from rhizobia and carbon-fixing bacteria in soil

Deng, Zhengyang; Ren, Zhixing; Sun, Shuhai; Wang, Yujun

doi:10.1007/s11356-021-16531-5

Cited by 5 publications

(1 citation statement)

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“…The frog-jump Newton integration method with 2 fs step length and 100,000 steps as the simulation step number was used to perform kinetic simulation. Finally, the binding energy of the desired calculated system was designed by the Molecular Mechanics/Poisson–Boltzmann Surface Area (MM/PBSA) method [ 58 , 59 ]. With the combined biodegradation of β-lactams as the research objective, a simulated blank control group with no external condition molecules of wetland plant root exudates and an experimental group with a combination of external condition molecules of wetland plant root exudates were used to simulate the binding of β-lactams substitute with Pseudomonas β-lactamase.…”

Section: Methodsmentioning

confidence: 99%

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

Sun

Ren

et al. 2022

Molecules

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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 Escherichia coli 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 Eichhornia crassipes, Phragmites australis, and Canna indica L. were employed.

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Section: Methodsmentioning

confidence: 99%