ArticleJournal of computer-aided molecular design2012
Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP.
Article in Journal of computer-aided molecular design, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Antibacterial Target DXP Synthase Catalyzes the Cleavage of d-Xylulose 5-Phosphate: a Study of Ketose Phosphate Binding and Ketol Transfer Reaction.Biochemistry · 2022Article
- Computational characterization of enzyme-bound thiamin diphosphate reveals a surprisingly stable tricyclic state: implications for catalysis.Beilstein journal of organic chemistry · 2019Article
- A Theoretical Study of the Benzoylformate Decarboxylase Reaction Mechanism.Frontiers in chemistry · 2018Article
- Synthesis and Antimicrobial Evaluation of Amixicile-Based Inhibitors of the Pyruvate-Ferredoxin Oxidoreductases of Anaerobic Bacteria and Epsilonproteobacteria.Antimicrobial agents and chemotherapy · 2016Article
- Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphate.Journal of molecular modeling · 2013Article
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Authors and funding
3 authors.
Funding
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Abstract
In this study the formation of the lactyl-thiamin diphosphate intermediate (L-ThDP) is addressed using density functional theory calculations at X3LYP/6-31++G(d,p) level of theory. The study includes potential energy surface scans, transition state search, and intrinsic reaction coordinate calculations. Reactivity is analyzed in terms of Fukui functions. The results allow to conclude that the reaction leading to the formation of L-ThDP occurs via a concerted mechanism, and during the nucleophilic attack on the pyruvate molecule, the ylide is in its AP form. The calculated activation barrier for the reaction is 19.2 kcal/mol, in agreement with the experimental reported value.
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