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Deciphering the therapeutic potential of bergenin in breast cancer: In silico insights into HSP90AA1 and HRAS interaction mediated inhibition of PI3K-Akt and MAPK signaling pathway

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Title Deciphering the therapeutic potential of bergenin in breast cancer: In silico insights into HSP90AA1 and HRAS interaction mediated inhibition of PI3K-Akt and MAPK signaling pathway
 
Creator Kumar, Priyesh
Ansari, Khairah
Jhala, Devendrasinh
 
Subject Breast cancer
Molecular docking
Molecular dynamics simulation
Network pharmacology
Peltophorum pterocarpum
 
Description 639-658
Despite advancements in technology and cancer therapies, breast cancer remains the primary cause of death among Indian
women. Integrating phytochemicals might mitigate the side effects of the anticancer drugs. To curb disease progression and
enhance treatments, studying organic compounds and plant-derived phytochemicals proves effective. This study investigates
Bergenin, a bioactive compound from Peltophorum pterocarpum (Copperpod), using network pharmacology and molecular
docking against breast cancer.
Pharmacological analysis via QikProp 4.4 suggests Bergenin aligns with ADME (absorption, distribution, metabolism and
excretion) criteria and Lipinski's rule of five, which is a promising sign for its potential as a drug. Bergenin's protein targets,
identified from ChEMBL (Chemogenomics - European Molecular Biology Laboratory), Swiss Target Prediction, and
PharmMapper, were overlapped with breast cancer targets from GeneCards and PathCards. A PPI (protein-protein interaction)
network was constructed from 246 shared targets, based on the STRING (Search Tool for the Retrieval of Interacting
Genes/Proteins) 11.5 which reveals key targets of Bergenin for breast cancer. GO (Gene Ontology) and KEGG (Kyoto
Encyclopedia of Genes and Genomes) analysis using DAVID (Database for Annotation, Visualization, and Integrated Discovery)
provided functional insights. A CPDT (Compound–Pathway–Disease–Target) Network was constructed based on consolidated
data, revealing 20 pathways, 8 diseases, and 161 core targets. Through cytoHubba, 17 crucial targets were pinpointed. Molecular
docking indicated Bergenin's strong interactions with HSP90AA1, HRAS, and AKT1. Molecular Dynamics simulations affirmed
stable interactions, suggesting potential inhibitory effects. Therefore, Bergenin could be a potential therapeutic drug to treat cancer
via PI3K-Akt and MAPK signaling pathway.
 
Date 2024-10-14T06:14:58Z
2024-10-14T06:14:58Z
2024-10
 
Type Article
 
Identifier 0975-0959 (Online) 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/64719
https://doi.org/10.56042/ijbb.v61i11.6391
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.61(11) [November 2024]