5-O-Acetylpinostrobin derivatives inhibit estrogen alpha and progesterone receptors through a molecular docking approach

IF 0.5 Q4 EDUCATION, SCIENTIFIC DISCIPLINES

Pharmacy Education Pub Date : 2024-05-01 DOI:10.46542/pe.2024.243.244250

Anita Puspa Widiyana, T. Widiandani, Siswandono Siswodihardjo

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引用次数: 0

Abstract

Background: Among all cancers, breast cancer accounts for 11.7% of new cases and 6.9% of deaths worldwide. This is driven by increased estrogen receptor alpha (ERα) and progesterone receptor (PgR) expression. Many breast cancer drugs cause various side effects. Modifying the structure of pinostrobin by adding acyl groups to obtain 5-O-acetylpinostrobin derivatives can increase its activity and selectivity. Objective: This study aimed to predict the interaction of 5-O-acetylpinostrobin derivatives with ERα and PgR. Method: A molecular docking approach using AutodockTool. The Protein Data Bank (PDB) was used to obtain ID 3ERT (ERα) and 2W8Y (PgR). Result: The analysis showed the value of free energy binding (ΔG) to ERα with a range of -8.58 to -5.76 kcal/mol and an inhibition concentration (Ki) of 0.51 to 59.91 μM. PgR had ΔG values of -12.37 to -8.30 kcal/mol and Ki of 0.86 to 830.64 nM. Conclusion: The study showed that 5-O-4-(dimethylamino)benzoylpinostrobin, 5-O-cyclohexancarbonylpinostrobin, 5-O-2-phenylacetylpinostrobin, 5-O-3-phenylpropanoylpinostrobin, and 5-O-cyclobutanecarbonylpinostrobin have the potential to be synthesised and serve as the basis for the development of new anticancer compounds that inhibit ERα and PgR in breast cancer.

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通过分子对接方法研究 5-O-Acetylpinostrobin 衍生物对雌激素 alpha 和孕酮受体的抑制作用

背景：在所有癌症中，乳腺癌占全球新发病例的 11.7%，死亡病例的 6.9%。雌激素受体α（ERα）和孕激素受体（PgR）的表达增加是导致乳腺癌的主要原因。许多乳腺癌药物都会产生各种副作用。通过添加酰基来改变蛲虫素的结构，从而获得 5-O-乙酰基蛲虫素衍生物，可以提高其活性和选择性：本研究旨在预测 5-O-acetylpinostrobin 衍生物与 ERα 和 PgR 的相互作用：方法：使用 AutodockTool 进行分子对接。方法：使用 AutodockTool 进行分子对接，从蛋白质数据库（PDB）中获取 ID 3ERT （ERα）和 2W8Y （PgR）：分析表明，ERα 的自由能结合值（ΔG）范围为 -8.58 至 -5.76 kcal/mol，抑制浓度（Ki）为 0.51 至 59.91 μM。PgR 的 ΔG 值为 -12.37 至 -8.30 kcal/mol，Ki 为 0.86 至 830.64 nM：该研究表明，5-O-4-（二甲基氨基）苯甲酰匹诺孕酮、5-O-环己基甲酰匹诺孕酮、5-O-2-苯基乙酰匹诺孕酮、5-O-3-苯基丙酰基匹诺孕酮和 5-O-环丁基甲酰匹诺孕酮具有合成潜力，可作为开发抑制乳腺癌 ERα 和 PgR 的新型抗癌化合物的基础。

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来源期刊

Pharmacy Education EDUCATION, SCIENTIFIC DISCIPLINES-

CiteScore

0.80

自引率

20.00%

发文量

174

期刊介绍： Pharmacy Education journal provides a research, development and evaluation forum for communication between academic teachers, researchers and practitioners in professional and pharmacy education, with an emphasis on new and established teaching and learning methods, new curriculum and syllabus directions, educational outcomes, guidance on structuring courses and assessing achievement, and workforce development. It is a peer-reviewed online open access platform for the dissemination of new ideas in professional pharmacy education and workforce development. Pharmacy Education supports Open Access (OA): free, unrestricted online access to research outputs. Readers are able to access the Journal and individual published articles for free - there are no subscription fees or ''pay per view'' charges. Authors wishing to publish their work in Pharmacy Education do so without incurring any financial costs.