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Current Computer-Aided Drug Design

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ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

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Research Article

Methylaervine as Potential Lead Compound Against Cervical Carcinoma: Pharmacologic Mechanism Prediction based on Network Pharmacology

Author(s): Wenjia Dan, Yujie Xu, Hongling Gu, Jixiang Gao and Jiangkun Dai*

Volume 18, Issue 1, 2022

Published on: 28 July, 2021

Page: [73 - 80] Pages: 8

DOI: 10.2174/1573409917666210602162016

Abstract

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.

Keywords: Methylaervine, synthesis, antitumor activity, ADME study, network pharmacology, docking

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