Abstract
Objective: This in silico study aims to determine the most potential compound of meta-tyrosine (JX-075, JX-078, and JX-119) 64Cu and 68Ga conjugated with various bifunctional chelating agents, NOTA, DOTA, and NODAGA, against the antiporter site of the LAT1 as conduct to develop a cancer diagnostic compound.
 Methods: Molecular docking simulation was performed to investigate the interactions between meta-tyrosine compounds and LAT-1. Ligand compounds were drawn in 2D structures using ChemDraw Professional 16.0 and then labeled with 64Cu and 68Ga to build a radiopharmaceutical scaffold. The docking process was validated, characterized, and evaluated the interaction using several docking protocols in MOE 2020, a license owned by Gadjah Mada University. A visualization of the protein with the ligand was carried out on the BIOVIA Discovery Studio 2020.
 Results: Docking simulation results show that JX119 has greater potential due to lower bond energy, JX119_NODAGA_68Ga of-9.22 kcal/mol and JX119_NODAGA_64Cu of-9.09 kcal/mol. This compound showed interactions with transporter amino acid sites Tyr259 and Phe252, both JX-119_NODAGA 68Ga and JX119_NODAGA_64Cu.
 Conclusion: The compounds [64Cu]Cu-NODAGA-JX119 and [68Ga]Ga-NODAGA-JX119 are the most potential compounds with the lowest (most negative) Gibbs energy as conduct to develop a diagnostic compound.
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