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通过网络药理学和体外验证解读白骨壤生物活性成分的抗结直肠癌潜力

Deciphering anti-colorectal cancer potential of Avicennia alba bioactives via network pharmacology and in vitro validation.

作者信息

Irham Lalu Muhammad, Adikusuma Wirawan, Illian Didi Nurhadi, Mazaya Maulida, Mubaraq Alfian, Ma'ruf Muhammad, Rizki Novi Kurnia, Mutia Maya Sari, Ali Hayssam M, Basyuni Mohammad

机构信息

Faculty of Pharmacy, Universitas Ahmad Dahlan, Yogyakarta, 55164, Indonesia.

Faculty of Pharmacy, Silpakorn University, Nakhon Pathom, 73000, Thailand.

出版信息

Sci Rep. 2025 Jul 31;15(1):27976. doi: 10.1038/s41598-025-12500-x.

DOI:10.1038/s41598-025-12500-x
PMID:40745259
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12313873/
Abstract

Colorectal cancer (CRC) remains a significant global health challenge, with the current therapies often being inadequate. This study investigates the potential of Avicennia alba (A. alba), a mangrove plant, as a source of new anticancer drug candidates. We employed a network pharmacology, bioinformatics approach, and in vitro experimental to explore the molecular mechanisms of action and validating activity of A. alba in CRC treatment. Cytotoxicity effect was also evaluated using MTT assay. Four constituents of A. alba-Avicenol B, Avicenol C, Avicequinone B, and Avicequinone C-were verified, leading to the identification of 10 hub genes (i.e., EGFR, PIK3CA, JAK2, MTOR, JUN, ERBB2, IGF2, SRC, MDM2, and PARP1) associated with CRC. Molecular docking and molecular dynamics simulations indicated that Avicequinone C exhibited the best docking scores and stable interactions with the top three hub genes (EGFR, PIK3CA, and JAK2). The interactions were characterized by π-sigma, alkyl, and conventional hydrogen bonds. A. alba exhibited cytotoxic activity against WiDr cell lines with an IC of 205.96 ± 24.05 μg/mL after treatment for 48 h. Our findings highlight potential therapeutic targets for A. alba in CRC treatment and demonstrate that integrating network pharmacology, bioinformatics, and molecular docking with in vitro experimental validation is an effective strategy for discovering new therapeutic targets in drug development.

摘要

结直肠癌（CRC）仍然是一项重大的全球健康挑战，当前的治疗方法往往并不充分。本研究调查了红树林植物白骨壤（A. alba）作为新型抗癌候选药物来源的潜力。我们采用网络药理学、生物信息学方法以及体外实验，以探索白骨壤在CRC治疗中的分子作用机制并验证其活性。还使用MTT法评估了细胞毒性作用。验证了白骨壤的四种成分——白骨壤醇B、白骨壤醇C、白骨醌B和白骨醌C，从而确定了10个与CRC相关的核心基因（即表皮生长因子受体（EGFR）、磷脂酰肌醇-4,5-二磷酸3-激酶催化亚基α（PIK3CA）、Janus激酶2（JAK2）、哺乳动物雷帕霉素靶蛋白（MTOR）、原癌基因c-Jun（JUN）、表皮生长因子受体2（ERBB2）、胰岛素样生长因子2（IGF2）、原癌基因c-Src（SRC）、小鼠双微体2（MDM2）和聚（ADP-核糖）聚合酶1（PARP1））。分子对接和分子动力学模拟表明，白骨醌C与排名前三的核心基因（EGFR、PIK3CA和JAK2）表现出最佳对接分数和稳定的相互作用。这些相互作用的特征为π-σ键、烷基键和传统氢键。在处理48小时后，白骨壤对WiDr细胞系表现出细胞毒性活性，IC50为205.96±24.05μg/mL。我们的研究结果突出了白骨壤在CRC治疗中的潜在治疗靶点，并证明将网络药理学、生物信息学和分子对接与体外实验验证相结合是在药物开发中发现新治疗靶点的有效策略。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a6d/12313873/52a87fe6f151/41598_2025_12500_Fig8_HTML.jpg
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