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Published on: June 20, 2025
Structure and Ligands Interactions of Citrus Tryptophan Decarboxylase by Molecular Modeling and Docking Simulations
Angelo Facchiano1, Domenico Pignone2, Luigi Servillo3
1Consiglio Nazionale delle Ricerche (CNR), Istituto di Scienze dell'Alimentazione (ISA), 83100 Avellino, Italy. angelo.facchiano@isa.cnr.it.
Abstract:
In a previous work, we in silico annotated protein sequences of Citrus genus plants as putative tryptophan decarboxylase (pTDC). Here, we investigated the structural properties of Citrus pTDCs by using the TDC sequence of Catharanthus roseus as an experimentally annotated reference to carry out comparative modeling and substrate docking analyses. The functional annotation as TDC was verified by combining 3D molecular modeling and docking simulations, evidencing the peculiarities and the structural similarities with C. roseus TDC. Docking with l-tryptophan as a ligand showed specificity of pTDC for this substrate. These combined results confirm our previous in silico annotation of the examined protein sequences of Citrus as TDC and provide support for TDC activity in this plant genus.
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