MOLECULAR DOCKING AND ADMET PREDICTION OF 5-BENZYLOXYTRYPTOPHAN AS A POTENTIAL RADIOPHARMACEUTICAL KIT FOR MOLECULAR IMAGING OF CANCER

FAISAL MAULANA IBRAHIM; HOLIS ABDUL HOLIK; GHIFARI FARHAN HASIBUAN; ARIFUDIN ACHMAD; ACHMAD HUSSEIN SUNDAWA KARTAMIHARDJA

doi:10.22159/ijap.2021.v13s4.43853

Authors

FAISAL MAULANA IBRAHIM Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy/Universitas Padjadjaran, Sumedang 45363, (West Java) Indonesia
HOLIS ABDUL HOLIK Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy/Universitas Padjadjaran, Sumedang 45363, (West Java) Indonesia
GHIFARI FARHAN HASIBUAN 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
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.v13s4.43853

Keywords:

5-Benzyloxytryptophan, ADMET, Bifunctional chelating agents, LAT1, Molecular docking

Abstract

Objective: This in silico study aims to determine the inhibition effect of 5-BOTP with various bifunctional chelating agents (BFCA); NOTA, DOTA, TETA, CTPA, H2CB-DO2A, H2CBTE2A against the antiporter site of the LAT1.

Methods: The research method consisted of the binding mode of 5-BOTP and its derivatives with LAT1, the docking score, the analysis of preADMET, and the overview of Ro5 compatibility.

Results: The results showed that 5-BOTP-NOTA and 5-BOTP-DOTA had interactions with the gating residue (Phe252, Trp257, Asn258, and Tyr259) on the antiporter site of LAT1. 5-BOTP-NOTA and 5-BOTP-DOTA affinity are around-11.50 and-9.14 kcal/mol, respectively.

Conclusion: Based on this study, 5-BOTP-NOTA and 5-BOTP-DOTA are the new compounds that have the potential as a theranostic agent of cancer by inhibiting LAT1.

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