Kokosanolide A和C对人乳腺癌细胞MCF-7抗癌活性的分子对接

S. Purwani, Julita Nahar, Z. Zulfikar, N. Nurlelasari, T. Mayanti
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引用次数: 4

摘要

从Lansium domesticum Corr. cv Kokossan种子中提取的Kokosanolide A(1)对MCF-7乳腺癌细胞具有较强的细胞毒活性(IC50 = 8.62 μg/mL)。本研究旨在利用计算机辅助药物设计方法研究kokosanolide A和kokosanolide C与雌激素受体α (Estrogen Receptor α, ERα)的分子相互作用。利用Autodock Vina(开源软件PyRx 0.8)进行分子对接,探索kokosanolide A(1)和kokosanolide C(2)与ERα的结合模式。化合物1和2对ERα表现出较强的无键能(-8.8 kcal/mol和-8.7 kcal/mol)。这两种化合物具有抑制乳腺癌细胞ERα的分子机制。
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Molecular Docking on Kokosanolide A and C for Anticancer Activity Against Human Breast Cancer Cell MCF-7
Kokosanolide A (1), from the seeds of Lansium domesticum Corr. cv Kokossan, has been shown strong cytotoxic activities (IC50 = 8.62 μg/mL) against MCF-7 breast cancer cells. The aim of this work was to study the molecular interactions of kokosanolide A and kokosanolide C with the Estrogen Receptor α (ERα) using computer-aided drug design approaches. Molecular docking using Autodock Vina (open-source software PyRx 0.8) was employed to explore the modes of binding of kokosanolide A (1) and kokosanolide C (2) with ERα. Compounds 1 and 2 showed strong bond-free energy (-8.8 kcal/mol and -8.7 kcal/mol) to ERα. These two compounds have a molecular mechanism to inhibit ERα in breast cancer cells.
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CiteScore
0.80
自引率
0.00%
发文量
15
审稿时长
24 weeks
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