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ZENODO
Article . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
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Pre-clinical study of the bioactive compound Asiatic side against the proteins inducing human mammary carcinoma using molecular docking and ADME analysis

Authors: Asif, Bilal; Fouzia, Tanvir;

Pre-clinical study of the bioactive compound Asiatic side against the proteins inducing human mammary carcinoma using molecular docking and ADME analysis

Abstract

The objective of this study is to identify the pharmacokinetic properties of a bioactive compound of asiaticoside and its effects on breast cancer-inducing proteins.For this purpose, the proteins were chosen based on their high protein-protein interaction scores. The protein sequences were retrieved from databases such as NCBI and UniProt. Structural modeling was performed using the SWISS-MODEL platform, including the construction of both wild-type and mutant protein structures. Structural validation was identified by the SAVES server and TM-align. Ligand preparations involved selecting Asiaticoside from the ChEBI database and filtering for specific criteria. Protein-ligand docking analysis was carried out using the PyRx program. ADME analysis performed by SwissADME. In the protein 3D-modeling analysis, the wild-type proteins, ATM and ERBB2, showed good stability, while the mutants L115R, G138R, and R940W also maintained stability with minimal structural changes. However, in BRCA1 and BRCA2, the mutants M48R and W2626R showed slight decreases in stability compared to the wild type. In the docking analysis with asiaticoside, the wild-type proteins generally exhibited favorable interactions, while some mutants showed slightly weaker binding affinities. Overall, asiaticoside showed promising potential for its anti-inflammatory, anti-tumor, and wound-healing properties.In conclusion, asiaticoside, determined to be a drug-friendly molecule, exhibited the highest binding energy among the compounds analyzed in molecular docking. Its ability to penetrate the blood-brain barrier makes it a recommended treatment option for breast cancer

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
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