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Research Articles

Network pharmacology-based screening of active constituents of Avicennia marina and their clinical biochemistry related mechanism against breast cancer

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Pages 4506-4521 | Received 08 Dec 2022, Accepted 29 May 2023, Published online: 12 Jun 2023
 

Abstract

Breast cancer is the second major cause of cancer death in women globally. Avicennia marina is a medicinal plant that belongs to the family Acanthaceae and is known as grey or white mangrove. It has antioxidant, antiviral, anticancer, anti-inflammatory, and antibacterial activity in the treatment of various diseases including cancer. The goal of the study is to use a network pharmacology method to identify the potential phenomena of bioactive compounds of A. marina in the treatment of breast cancer and explore clinical biochemistry related aspects. A total of 74 active compounds of A. marina were retrieved from various databases as well as a literature review and collectively 429 targets of these compounds were identified by STITCH and Swiss Target Prediction databases. Breast cancer related 15606 potential targets were retrieved from the GeneCards database. A Venn diagram was drawn to find common key targets. To check the biological functions, the GO enrichment and KEGG pathways analysis of 171 key targets were performed through the DAVID database. To understand the interactions among key targets, Protein-protein interaction (PPI) studies were completed using the STRING database, and the Protein-Protein Interaction (PPI) network, as well as the compound-target-pathway network, was constructed using Cytoscape 3.9.0. Finally, molecular docking analysis of 5 hub genes named tumor protein 53 (TP53), catenin beta 1 (CTNNB1), interleukin 6 (IL6), tumor necrosis factor (TNF), and RAC-alpha serine/threonine protein kinases 1 (AKT1) with the active constituent of A. marina against breast cancer were performed. Additionally, a molecular docking study demonstrates that active drugs have a higher affinity for the target that may be used to decrease breast cancer. The molecular dynamic simulation analysis predicted the very stable behavior of docked complexes with no global structure deviations seen. The MMGBSA further supported strong intermolecular interactions with net energy values as; AKT1_Betulinic_acid (−20.97 kcal/mol), AKT1_Stigmasterol (−44.56 kcal/mol), TNF_Betulinic_acid (−28.68 kcal/mol) and TNF_Stigmastero (−29.47 kcal/mol).

Communicated by Ramaswamy H. Sarma

Author contributions

Conceptualization, Faez Alshehri; Data curation, Faez Alshehri and Zafer Saad Al Shehri; Formal analysis, Faez Alshehri and Zafer Saad Al Shehri; Funding acquisition, Faez Alshehri; Investigation, Faez Alshehri; Methodology, Zafer Saad Al Shehri; Project administration, Faez Alshehri; Resources, Faez Alshehri and Zafer Saad Al Shehri; Software, Faez Alshehri; Supervision, Zafer Saad Al Shehri; Validation, Zafer Saad Al Shehri; Visualization, Faez Alshehri; Writing—original draft, Faez Alshehri; Writing—review & editing, Zafer Saad Al Shehri.

Acknowledgments

The author would like to thank the Deanship of Scientific Research at Shaqra University for supporting this work.

Data availability statement

The data presented in this study are available within the article.

Disclosure statement

The author declares no conflict of interest.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.

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