IN SILICO STUDIES OF CAROTENOID ANTIOXIDANTS IN SAND LOBSTER (Panulirus homarus) AS CANDIDATE ANTI-BREAST CANCER COMPOUNDS

Violanda Aldila, Rahayu (2024) IN SILICO STUDIES OF CAROTENOID ANTIOXIDANTS IN SAND LOBSTER (Panulirus homarus) AS CANDIDATE ANTI-BREAST CANCER COMPOUNDS. S1 thesis, Universitas Andalas.

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Abstract

Breast cancer is the most diagnosed and deadliest type of cancer among women worldwide. In Indonesia, breast cancer ranks at the top of cancer statistics with 58,256 cases and 22,692 deaths. This research aims to analyze the potential of carotenoid antioxidants found in the sand lobster (Panulirus homarus) as a breast cancer treatment candidate through an in silico approach. In this study, six carotenoid compounds were used: dinoxanthin, diadinoxanthin, zeaxanthin, lutein, astaxanthin, and violaxanthin, alongside natural ligands such as 4-hydroxytamoxifen, genistein, and exemestane, and controls like tamoxifen, metformin, and letrozole. The 3D crystal protein structures used for molecular docking were obtained from the Protein Data Bank (PDB), including estrogen alpha (PDB ID: 3ERT), estrogen beta (PDB ID: 1X7J), and aromatase (PDB ID: 3S7S) as anti-cancer receptors. Subsequently, bioactivity and bioavailability analyses of the test compounds were performed. The proteins and test compounds were prepared, followed by molecular docking against the estrogen alpha, estrogen beta, and aromatase receptors, with visualization performed using Discovery Studio. Molecular dynamics simulations were conducted using YASARA dynamics software to evaluate the stability of binding interactions. Toxicity prediction was carried out using the Protox Web Server (https://tox-new.charite.de/protox_II/). The research results indicate that two out of the six tested compounds, lutein and violaxanthin, exhibit stable inhibitory activity against estrogen receptor alpha, estrogen receptor beta, and aromatase. Additionally, these compounds demonstrate non-toxic properties, making them potential candidates for breast cancer treatment.

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