Title:Methylaervine as Potential Lead Compound Against Cervical Carcinoma:
Pharmacologic Mechanism Prediction based on Network Pharmacology
Volume: 18
Issue: 1
Author(s): Wenjia Dan, Yujie Xu, Hongling Gu, Jixiang Gao and Jiangkun Dai*
Affiliation:
- School of Life Science and Technology, Weifang Medical University, Shandong,China
Keywords:
Methylaervine, synthesis, antitumor activity, ADME study, network pharmacology, docking
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.