THE MOLECULAR INTERACTION AND ADMET PREDICTION OF MODIFIED JPH203 AS A POTENTIAL RADIOPHARMACEUTICAL KIT FOR MOLECULAR IMAGING OF CANCER: AN IN SILICO RESEARCH

HOLIS ABDUL HOLIK; FAISAL MAULANA IBRAHIM; ELISHA WIANATALIE; ARIFUDIN ACHMAD; AHMAD FARIED; ACHMAD HUSSEIN SUNDAWA KARTAMIHARDJA

doi:10.22159/ijap.2021.v13s4.43860

Authors

HOLIS ABDUL HOLIK Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy/Universitas Padjadjaran, Sumedang 45363, (West Java) Indonesia
FAISAL MAULANA IBRAHIM Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy/Universitas Padjadjaran, Sumedang 45363, (West Java) Indonesia
ELISHA WIANATALIE Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy/Universitas Padjadjaran, Sumedang 45363, (West Java) Indonesia
ARIFUDIN ACHMAD Department of Nuclear Medicine, Faculty of Medicine/Universitas Padjadjaran, Sumedang 45363, (West Java) Indonesia
AHMAD FARIED Department of Nuclear Medicine, Faculty of Medicine/Universitas Padjadjaran, Sumedang 45363, (West Java) Indonesia
ACHMAD HUSSEIN SUNDAWA KARTAMIHARDJA Department of Nuclear Medicine, Faculty of Medicine/Universitas Padjadjaran, Sumedang 45363, (West Java) Indonesia

DOI:

https://doi.org/10.22159/ijap.2021.v13s4.43860

Keywords:

JPH203, LAT-1, Molecular docking, ADMET, In silico

Abstract

Objective: In this study, various types of pharmacokinetic modifying linkers and chelators are combined with JPH203 to obtain the best-docked molecule for prospective radiopharmaceutical kits.

Methods: AutoDock 4.2.6 and AutoDockTools 1.5.6 programs was used to do the molecular docking simulation and ADMET prediction was done using VNN-ADMET to predict the pharmacokinetics and toxicity of the ligand.

Results: The result of this study showed that JPH203-linker K-NOTA has the best affinity with a docking score of about-10.7 kcal/mol and shows hydrogen interaction with Tyr259, which acts as key residue of the active site.

Conclusion: Based on the results, JPH203-linker K-NOTA has good potential as a radiopharmaceutical kit of cancer.

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