Computational and Experimental Engineering of <i>trans</i>-Anethole Oxygenase for Enhancing Activity in Industrial Vanillin Biosynthesis

Vanillin, a widely used aromatic compound, can be biocatalytically synthesized using <i>trans</i>-anethole oxygenase (TAO). However, wild-type TAO shows low activity and stability. This study utilized AlphaFold2/3 modeling, molecular docking, and MD simulations to identify key residues (...

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Bibliographic Details
Main Author:	Qi Ye (243032) (author)
Other Authors:	Fan Zhao (385132) (author), Hongjia Wei (21602296) (author), Yupei Tang (21602299) (author), Yongbo Song (1547986) (author), Weizhuo Xu (18080677) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Computational Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified sustainable vanillin production increasing protein flexibility identify key residues energy decomposition indicated biocatalytically synthesized using >- anethole oxygenase study utilized alphafold2 improve tao ’ f34y reaching 88 tao ). study demonstrates mutants f34y trans </ substrate binding seven mutants optimizing biocatalysts offers insights mutation library molecular docking md simulations heme coordination experimentally tested experimental engineering enhancing activity catalytic performance bond networks 7 %. 40 %, 3 modeling
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Computational and Experimental Engineering of <i>trans</i>-Anethole Oxygenase for Enhancing Activity in Industrial Vanillin Biosynthesis

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