Methylaervine as Potential Lead Compound Against Cervical Carcinoma:Pharmacologic Mechanism Prediction based on Network Pharmacology / Wenjia Dan, Yujie Xu, Hongling Gu, Jixiang Gao, Jiangkun Dai
Background: The discovery of therapeutic anticancer agents based on natural productsis one of the current research focuses. Network pharmacology will broaden our understanding ofdrug actions by bioinformatics analysis. Objective: To explore the potential and provide scientific evidence for methylaervine as a lead compoundagainst cervical carcinoma. Methods: Methylaervine was synthesized, and its activity against four cancer cell lines was evaluatedby MTT assay. Pharmacokinetic properties were obtained by in silico approaches, and the pharmacologicmechanism was predicted by network pharmacology. Then we validated and investigatedour predictions of candidate targets using a molecular docking study. Results: Methylaervine was synthesized with a total yield of 54.9%, which displayed activityagainst HeLa (IC50 = 14.8 μM) with good predicted pharmacokinetic properties, thus it was considereda potential lead compound. The network pharmacology study indicated that methylaervinecould act against cervical carcinoma by regulating the function of multiple pivotal targets, such asCTNNB1, PTPRJ, RPA1, and TJP1, mainly covering cell growth, cell motility, and cell proliferation.Moreover, docking analysis showed that hydrogen bonds and hydrophobic interactions werethe main forms of interactions. Conclusion: This work would provide new insight into the design of anti-cervical carcinoma drugsbased on methylaervine.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:18 |
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| Enthalten in: |
Current computer-aided drug design - 18(2021), 1, Seite 8 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Dan, Wenjia [VerfasserIn] |
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| Links: |
FID Access [lizenzpflichtig] |
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| Umfang: |
1 Online-Ressource (8 p) |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Background: The discovery of therapeutic anticancer agents based on natural productsis one of the current research focuses. Network pharmacology will broaden our understanding ofdrug actions by bioinformatics analysis. Objective: To explore the potential and provide scientific evidence for methylaervine as a lead compoundagainst cervical carcinoma. Methods: Methylaervine was synthesized, and its activity against four cancer cell lines was evaluatedby MTT assay. Pharmacokinetic properties were obtained by in silico approaches, and the pharmacologicmechanism was predicted by network pharmacology. Then we validated and investigatedour predictions of candidate targets using a molecular docking study. Results: Methylaervine was synthesized with a total yield of 54.9%, which displayed activityagainst HeLa (IC50 = 14.8 μM) with good predicted pharmacokinetic properties, thus it was considereda potential lead compound. The network pharmacology study indicated that methylaervinecould act against cervical carcinoma by regulating the function of multiple pivotal targets, such asCTNNB1, PTPRJ, RPA1, and TJP1, mainly covering cell growth, cell motility, and cell proliferation.Moreover, docking analysis showed that hydrogen bonds and hydrophobic interactions werethe main forms of interactions. Conclusion: This work would provide new insight into the design of anti-cervical carcinoma drugsbased on methylaervine | ||
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| 700 | 1 | |a Dai, Jiangkun |e verfasserin |4 aut | |
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