Integrated Pharmacognostic and Computational Analysis of Hydrocotyle javanica Thunb. Phytochemicals as a Potential HER2 Tyrosine Kinase Inhibitor in Breast Cancer

IF 1.5 4区生物学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Peptide Science Pub Date : 2024-07-11 DOI:10.1002/pep2.24372

Anjini Bellai, Satyendra Deka, Hui Tag, Kunal Bhattacharya, Pallabi Kalita Hui

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引用次数: 0

Abstract

Breast cancer ranks as a leading cause of mortality, primarily affecting females. With the reported side effects of conventional anticancer drugs, herbal sources have emerged as an effective alternative for the treatment of various severe diseases like cancer. Hydrocotyle javanica Thunb. (H. javanica) is a perennial herb belonging to Araliaceae family. This study explored the ethnobotanical use of H. javanica, its pharmacognosy, antioxidant, and phytochemical characterization using liquid chromatography‐mass spectrometry tool, and molecular docking against breast cancer receptor, human epidermal growth factor receptor‐2 (HER2). The study revealed morphological, microscopic diagnostic features, and physicochemical properties of H. javanica. Methanolic extract of H. javanica (MEHJ) displayed dose‐dependent antioxidant activities. LC–MS analysis characterized metabolites of flavonoids, phenolic acids, triterpenoid, and triterpenoid saponin. Phytochemicals including chlorogenic acid, astragalin, and hyperoside, displayed the most favorable binding affinity with HER2 during molecular docking. These phytochemicals also possessed significant drug‐likeness characteristics. Furthermore, molecular dynamic simulation demonstrated stable interaction between these phytochemicals and HER2, suggesting a potential inhibitor of HER2, a crucial target in breast cancer treatment. Therefore, the present study offers an opportunity for further research and development of anticancer drugs derived from H. javanica.

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对作为乳腺癌潜在 HER2 酪氨酸激酶抑制剂的 Hydrocotyle javanica Thunb.作为乳腺癌潜在 HER2 酪氨酸激酶抑制剂的植物化学物质

乳腺癌是导致死亡的主要原因之一，主要影响女性。由于传统抗癌药物的副作用，草药已成为治疗癌症等各种严重疾病的有效替代品。Hydrocotyle javanica Thunb.（H. javanica）是一种属于旱金莲科的多年生草本植物。本研究探讨了 H. javanica 的民族植物学用途、其药理、抗氧化和植物化学特征，使用了液相色谱-质谱工具，并针对乳腺癌受体、人表皮生长因子受体-2（HER2）进行了分子对接。该研究揭示了 H. javanica 的形态、显微诊断特征和理化性质。H. javanica的甲醇提取物（MEHJ）显示出剂量依赖性抗氧化活性。LC-MS 分析表征了黄酮类、酚酸类、三萜类和三萜皂苷等代谢物。在分子对接过程中，绿原酸、黄芪苷和金丝桃苷等植物化学物质与 HER2 的结合亲和力最强。这些植物化学物质还具有显著的药物相似性特征。此外，分子动态模拟显示这些植物化学物质与 HER2 之间存在稳定的相互作用，这表明这些植物化学物质可能是乳腺癌治疗的关键靶点 HER2 的潜在抑制剂。因此，本研究为进一步研究和开发来自爪哇的抗癌药物提供了机会。

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来源期刊

Peptide Science Biochemistry, Genetics and Molecular Biology-Biophysics

CiteScore

5.20

自引率

4.20%

发文量

期刊介绍： The aim of Peptide Science is to publish significant original research papers and up-to-date reviews covering the entire field of peptide research. Peptide Science provides a forum for papers exploring all aspects of peptide synthesis, materials, structure and bioactivity, including the use of peptides in exploring protein functions and protein-protein interactions. By incorporating both experimental and theoretical studies across the whole spectrum of peptide science, the journal serves the interdisciplinary biochemical, biomaterials, biophysical and biomedical research communities. Peptide Science is the official journal of the American Peptide Society.