BACKGROUND The discovery of therapeutic anticancer agents based on natural products is one of the current research focuses. Network pharmacology will broaden our understanding of drug actions by bioinformatics analysis. OBJECTIVE To explore the potential and provide scientific evidence for methylaervine as a lead compound against cervical carcinoma. METHODS Methylaervine was synthesized, and its activity against four cancer cell lines was evaluated by MTT assay. Pharmacokinetic properties were obtained by in silico approaches, and the pharmacologic mechanism was predicted by network pharmacology. Then we validated and investigated our predictions of candidate targets using a molecular docking study. RESULTS Methylaervine was synthesized with a total yield of 54.9%, which displayed activity against HeLa (IC50 = 14.8 μM) with good predicted pharmacokinetic properties, thus it was considered a potential lead compound. The network pharmacology study indicated that methylaervine could act against cervical carcinoma by regulating the function of multiple pivotal targets, such as CTNNB1, PTPRJ, RPA1, and TJP1, mainly covering cell growth, cell motility, and cell proliferation. Moreover, docking analysis showed that hydrogen bonds and hydrophobic interactions were the main forms of interactions. CONCLUSION This work would provide new insight into the design of anti-cervical carcinoma drugs based on methylaervine.

中文翻译：

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Methylaervine 作为抗宫颈癌的潜在先导化合物：基于网络药理学的药理学机制预测。

背景技术基于天然产物的治疗性抗癌剂的发现是当前的研究重点之一。网络药理学将通过生物信息学分析拓宽我们对药物作用的理解。目的探讨甲黄碱作为抗宫颈癌先导化合物的潜力并提供科学依据。方法合成甲基黄杨碱，MTT法评价其对四种癌细胞系的活性。通过in silico方法获得药代动力学特性，并通过网络药理学预测药理机制。然后，我们使用分子对接研究验证并研究了我们对候选目标的预测。结果合成了甲基黄杨碱，总收率为 54.9%，显示出对 HeLa 的活性（IC50 = 14. 8 μM）具有良好的预测药代动力学特性，因此它被认为是潜在的先导化合物。网络药理学研究表明，甲黄碱可通过调节CTNNB1、PTPRJ、RPA1和TJP1等多个关键靶点的功能来对抗宫颈癌，主要包括细胞生长、细胞运动和细胞增殖。此外，对接分析表明氢键和疏水相互作用是相互作用的主要形式。结论这项工作将为设计基于甲基鸟苷的抗宫颈癌药物提供新的见解。和TJP1，主要涉及细胞生长、细胞运动和细胞增殖。此外，对接分析表明氢键和疏水相互作用是相互作用的主要形式。结论这项工作将为设计基于甲基鸟苷的抗宫颈癌药物提供新的见解。和TJP1，主要涉及细胞生长、细胞运动和细胞增殖。此外，对接分析表明氢键和疏水相互作用是相互作用的主要形式。结论这项工作将为设计基于甲基鸟苷的抗宫颈癌药物提供新的见解。