Holik, Holis Abdul and Elaine, Angela Elysia and Sitinjak, Bernap Dwi Putra and Ibrahim, Faisal Maulana and Achmad, Arifudin and Sudarmanto, B. S. Ari and Haryono, Haryono and Kartamihardja, Achmad Hussein Sundawa (2023) Meta-Tyrosine Conjugates Labeled 64CU and 68GA as A Cancer Radiodiagnosis Agent using Molecular Docking Simulation on LAT-1. International Journal of Applied Pharmaceutics, 15 (Specia). 163 – 168. ISSN 09757058
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Abstract
Objective: This in silico study aims to determine the most potential compound of meta-tyrosine (JX-075, JX-078, and JX-119)64Cu and68Ga 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 with64 Cu and68Ga 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, JX119NODAGA68Ga of-9.22 kcal/mol and JX119NODAGA64Cu of-9.09 kcal/mol. This compound showed interactions with transporter amino acid sites Tyr259 and Phe252, both JX-119NODAGA68 Ga and JX119NODAGA64Cu. Conclusion: The compounds 64CuCu-NODAGA-JX119 and 68GaGa-NODAGA-JX119 are the most potential compounds with the lowest (most negative) Gibbs energy as conduct to develop a diagnostic compound.
Item Type: | Article |
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Additional Information: | Library Dosen |
Uncontrolled Keywords: | Cancer, Radiopharmaceuticals, LAT-1, Meta-tyrosine, Molecular docking |
Subjects: | R Medicine > RS Pharmacy and materia medica |
Divisions: | Faculty of Pharmacy |
Depositing User: | Sri JUNANDI |
Date Deposited: | 31 Oct 2024 06:33 |
Last Modified: | 31 Oct 2024 06:33 |
URI: | https://ir.lib.ugm.ac.id/id/eprint/6052 |