Anticancer activity of Indonesian Melia azedarach L.: Phyto-chemistry, in vitro and in silico studies

Pub Date : 2023-01-02 DOI:10.1080/22311866.2023.2172079

A. S. Nugraha, Lilla Nur Firli, R. Hendra, P. Keller, Reza Yuridian Purwoko, H. Idrus, Rien Ritawidya, M. B. Febrian, I. Mahendra, A. Kurniawan, Alfian M. Forentin, V. Y. Susilo, C. E. Kusumaningrum, Y. Setiadi, H. Wongso

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Abstract

Abstract This study describes the isolation of bioactive compounds and their in vitro anticancer activities from Melia azedarach L leaves from Karanglor, Karangan, Karanganom Klaten, Central Java-Indonesia. Isolated and characterised were the phenolics, kaempferol 7-O-rutinoside 1 and 4-methoxyresorcinol 3, The anticancer activity of the crude methanol extract of M. azedarach against a number cell lines (LNCaP, MDA-MB-231, and MCF-7) was found to be moderate; kaempferol derivatives were notable for their antiproliferative activities. Computational analysis, including molecular docking simulations and molecular dynamic studies, were used to investigate the feasibility of radiolabelled versions of 1 and 3 as theranostic agents targeting tyrosine kinase-type cell surface receptor HER2 in cancer - the iodinated derivatives 2 and 4, respectively, were used in this investigation as surrogates. The corresponding radioiodinated 2 and 4 were found to have high binding affinities of 10.1 and 5.7 kcal/mol, respectively, and have a good stability on the receptor. GRAPHICAL ABSTRACT

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印尼苦楝的抗癌活性：植物化学、体外和计算机研究

摘要本研究从印度尼西亚中爪哇Karanglor、Karanganom Klaten、Karanganom Klaten产苦楝叶中分离得到生物活性化合物及其体外抗癌活性。从苦楝粗甲醇提取物中分离鉴定出山奈酚7- o -芦丁苷1和4-甲氧基间苯二酚3，发现苦楝粗甲醇提取物对LNCaP、MDA-MB-231和MCF-7细胞的抗癌活性中等;山奈酚衍生物具有显著的抗增殖活性。计算分析，包括分子对接模拟和分子动力学研究，用于研究放射性标记版本的1和3作为靶向肿瘤酪氨酸激酶型细胞表面受体HER2的治疗药物的可行性-碘化衍生物2和4分别在本研究中作为替代品。相应的放射性碘化2和4分别具有10.1和5.7 kcal/mol的高结合亲和力，并且在受体上具有良好的稳定性。图形抽象

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