In Silico ADME-T dan Molekular Docking Analog Tamoxifen Sebagai Kandidat Agen Terapi Kanker Payudara

Effendi, Nurmaya (2023) In Silico ADME-T dan Molekular Docking Analog Tamoxifen Sebagai Kandidat Agen Terapi Kanker Payudara. Media Farmasi, 19 (1). pp. 9-19. ISSN 0216-2083

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Abstract

Tamoxifen (TAM) as anti-breast cancer works with a dual mechanism of action: a competitor of 17β-estradiol binds to estrogen receptors, and its active metabolites bind to DNA to initiate carcinogenesis. This work aims to study our designed TAM analogs' molecular interactions with the molecular target, estrogen-α, and to predict their ADME-T pharmacokinetics. The molecular docking of five TAM analogs was analyzed using PLANTS (Protein-Ligand Ant System) and pkCSM software to study the ADME-T profile. Each ligand (analog) was docked on estrogen receptor-α with PDB-ID 3ERT. The molecular docking method was validated against 4-hydroxytamoxifen with an RMSD value of 1.6208 Å. The ChemPLP score (ΔG) for analog 1 was -101.34875 kcal/mol, equivalent to 4-hydroxytamoxifen, which is -101.3429 kcal/mol and demonstrated potential as a breast cancer therapeutic agent. However, the TAM analogs are predicted hepatotoxicity properties and are predicted to be mutagens. Therefore, more structural modifications with lower binding affinity to estrogen-α and minimal hepatotoxic properties are required.

Item Type:	Article
Uncontrolled Keywords:	ADME-T, Breast Cancer, In Silico, Molecular Docking, Tamoxifen
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	FAKULTAS FARMASI
Depositing User:	Unnamed user with email admin@umi.ac.id
Date Deposited:	30 May 2023 08:11
Last Modified:	30 May 2023 08:11
URI:	http://repository.umi.ac.id/id/eprint/2590

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