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Identification of afzelin potential targets in inhibiting triple-negative breast cancer cell migration using reverse
Eva Rachmi1, Basuki Bambang Purnomo2, Agustina Tri Endharti3,4
1Department of Anatomy, Medical Faculty, Universitas Mulawarman, Samarinda.
Background:
Triple-negative breast cancer (TNBC) tends to be aggressive and metastatic, characteristics attributable to its cellular migration capabilities. Afzelin is a chemical compound with anti-metastatic potentials. This study aimed to predict proteins involved in TNBC cell migration which could be inhibited by afzelin.
Methods:
The protein database was constructed from the Kyoto Encyclopedia of Genes and Genomes pathways collection which related to cell motility, then screened for druggability using SuperTarget and Therapeutic Target Database. The involvement of druggable proteins in the TNBC metastasis process was investigated through existing publications in The National Center for Biotechnology Information PubMed database. Inhibitory potential of afzelin toward target proteins was compared to the proteins' known-inhibitor, using the reverse docking method.
Results:
Ten proteins identified as potential targets of afzelin, with the top 3 being ERK2, KRas, and FAK, respectively. Afzelin's 3-O-rhamnoside group played a dominant role in forming hydrogen bonds with the target proteins. Further analysis with STRING suggested that afzelin might be able to inhibit chemotaxis and haptotaxis of TNBC cells.
Conclusions:
Afzelin was predicted to inhibit TNBC cell motility, by targeting ERK2, KRas, and FAK activation.
Insights
Afzelin shows potential to inhibit aggressive triple-negative breast cancer (TNBC) cell migration. This natural compound may target key proteins like ERK2, KRas, and FAK, offering a new therapeutic avenue.
Area of Science:
- Oncology
- Pharmacology
- Computational Biology
Background:
- Triple-negative breast cancer (TNBC) is characterized by aggressive metastasis, driven by cellular migration.
- Afzelin, a natural compound, exhibits anti-metastatic properties.
- Understanding TNBC cell migration mechanisms is crucial for developing targeted therapies.
Purpose of the Study:
- To identify proteins involved in TNBC cell migration that could be targeted by afzelin.
- To predict the inhibitory effects of afzelin on these identified proteins.
- To explore afzelin's potential as an anti-metastatic agent for TNBC.
Main Methods:
- Constructed a protein database from KEGG pathways related to cell motility.
- Screened proteins for druggability using SuperTarget and Therapeutic Target Database.
- Investigated protein involvement in TNBC metastasis via PubMed literature search and reverse docking analysis of afzelin.
Main Results:
- Identified ten potential protein targets for afzelin, with ERK2, KRas, and FAK as the top three.
- Afzelin's 3-O-rhamnoside group was key in forming hydrogen bonds with target proteins.
- STRING analysis suggested afzelin could inhibit TNBC cell chemotaxis and haptotaxis.
Conclusions:
- Afzelin is predicted to inhibit TNBC cell motility.
- The inhibition mechanism involves targeting the activation of ERK2, KRas, and FAK.
- Afzelin represents a potential therapeutic candidate for reducing TNBC metastasis.
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