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7976152 
Journal Article 
Critical analysis of peptidoglycan structure of Lactobacillus acidophilus for phthalate removal 
Zhao, L; Wei, J; Pan, X; Jie, Y; Zhu, B; Zhao, H; Zhang, B; , 
2021 
Yes 
Chemosphere
ISSN: 0045-6535
EISSN: 1879-1298 
Elsevier Ltd 
OXFORD 
282 
130982 
English 
34111639 
WOS:000679120600002 
Our previous studies have shown that lactic acid bacteria (LABs) can bind and remove di-n-butyl phthalate (DBP), diethyl phthalate, and dioctyl phthalate; three ubiquitous environmental phthalate contaminants. In this study, Lactobacillus acidophilus NCFM was chosen to study the DBP binding mechanism. We found that the three-dimensional structure of the bacterial cell wall, including the carbohydrates and proteins, was essential for DBP adsorption. Peptidoglycan was the main binding component in the cell wall (80.71%), and binding sites exposed to DBP were C-N, N-H, O-H, and C-O bonds. Molecular dynamic (MD) studies demonstrated that hydrophobic interaction plays an important role in DBP adsorption, the chemical sites that influenced the binding in the peptidoglycan model were O2, O3>N1, N2, N3>O1, O4, and the form of adsorption force included hydrogen bonding force, electrostatic force, and van der Waals forces. These theoretical data from the MD simulation were consistent with the experimental results in terms of the ability of this bacterium to bind DBP, so the MD simulation proposed a new way to investigate the mechanisms of phthalate binding to LABs. 
di-n-butyl phthalate; Lactic acid bacteria; Molecular dynamic simulation; Peptidoglycan; Bacilli; Binding sites; Gas adsorption; Hydrogen bonds; Hydrophobicity; Lactic acid; Molecular dynamics; Van der Waals forces; Cell walls; Critical analysis; Di-n-butyl phthalate; Diethyl phthalate; Dioctyl phthalate; Dynamics simulation; Lactic acid bacteria; Lactobacillus acidophilus; Peptidoglycans; Phthalates; Esters; carbohydrate; hydrogen; nitrogen; oxygen; peptidoglycan; phthalic acid dibutyl ester; peptidoglycan; phthalic acid; phthalic acid derivative; phthalic acid dibutyl ester; adsorption; bacterium; cell component; chemical bonding; detection method; experimental study; gene expression; hydrophobicity; phthalate; pollutant removal; simulated annealing; simulation; adsorption; Article; bacterial cell wall; binding site; hydrogen bond; hydrophobicity; Lactobacillus acidophilus; molecular dynamics; nonhuman; static electricity; theoretical study; cell wall; Bacteria (microorganisms); Lactobacillus acidophilus; Lactobacillus acidophilus NCFM; Cell Wall; Dibutyl Phthalate; Lactobacillus acidophilus; Peptidoglycan; Phthalic Acids 
Chemosphere