Evolution of a natural TetR protein and development of a Fe3O4 assisted semi-homogeneous fluorescent method for determination of tetracyclines in milk

Xia, Wan Qiu; Liu, Jing; Wang, Jian Ping

doi:10.1016/j.aca.2023.341609

Cited by 1 publication

(2 citation statements)

References 35 publications

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“…For the safety of food, molecular docking can be used as an auxiliary tool to detect hazardous substances in food. Biotoxins like aflatoxin B1 (Rahi et al., 2023), residues of pesticides like procymidone (Liu et al., 2023), and veterinary drugs like tetracyclines (Xia et al., 2023) have been explored by molecular docking, according to recent reports. In the research of Zhou, Lan et al.…”

Section: Applications Of Molecular Simulation To Food Protein–ligand ...mentioning

confidence: 99%

“…Biotoxins like aflatoxin B1 (Rahi et al, 2023), residues of pesticides like procymidone (Liu et al, 2023), and veterinary drugs like tetracyclines (Xia et al, 2023) have been explored by molecular docking, according to recent reports. In the research of Zhou, Lan et al ( 2023), molecular docking between Bacillus cereus-specific aptamers and proteins was performed.…”

Section: Detection Of Hazardous Substancesmentioning

confidence: 99%

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Molecular simulation for food protein–ligand interactions: A comprehensive review on principles, current applications, and emerging trends

Jin,

Wei

2023

Comp Rev Food Sci Food Safe

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In recent years, investigations on molecular interaction mechanisms between food proteins and ligands have attracted much interest. The interaction mechanisms can supply much useful information for many fields in the food industry, including nutrient delivery, food processing, auxiliary detection, and others. Molecular simulation has offered extraordinary insights into the interaction mechanisms. It can reflect binding conformation, interaction forces, binding affinity, key residues, and other information that physicochemical experiments cannot reveal in a fast and detailed manner. The simulation results have proven to be consistent with the results of physicochemical experiments. Molecular simulation holds great potential for future applications in the field of food protein–ligand interactions. This review elaborates on the principles of molecular docking and molecular dynamics simulation. Besides, their applications in food protein–ligand interactions are summarized. Furthermore, challenges, perspectives, and trends in molecular simulation of food protein–ligand interactions are proposed. Based on the results of molecular simulation, the mechanisms of interfacial behavior, enzyme‐substrate binding, and structural changes during food processing can be reflected, and strategies for hazardous substance detection and food flavor adjustment can be generated. Moreover, molecular simulation can accelerate food development and reduce animal experiments. However, there are still several challenges to applying molecular simulation to food protein–ligand interaction research. The future trends will be a combination of international cooperation and data sharing, quantum mechanics/molecular mechanics, advanced computational techniques, and machine learning, which contribute to promoting food protein–ligand interaction simulation. Overall, the use of molecular simulation to study food protein–ligand interactions has a promising prospect.

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Section: Applications Of Molecular Simulation To Food Protein–ligand ...mentioning

confidence: 99%

Section: Detection Of Hazardous Substancesmentioning

confidence: 99%

Molecular simulation for food protein–ligand interactions: A comprehensive review on principles, current applications, and emerging trends

Jin,

Wei

2023

Comp Rev Food Sci Food Safe

View full text Add to dashboard Cite

show abstract

Evolution of a natural TetR protein and development of a Fe3O4 assisted semi-homogeneous fluorescent method for determination of tetracyclines in milk

Cited by 1 publication

References 35 publications

Molecular simulation for food protein–ligand interactions: A comprehensive review on principles, current applications, and emerging trends

Molecular simulation for food protein–ligand interactions: A comprehensive review on principles, current applications, and emerging trends

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