Unraveling the molecular mechanism of allyl isothiocyanate (AITC) through network pharmacological approach; protein- ligand interaction study and its validation on biological system | [International Journal of Biology and Biotechnology • 2023]

Author(s):

1. Venkataramanaiah Vijayalakshmi: Department of PG Studies and Research in Biotechnology & Bioinformatics, Jnana Sahyadri, Kuvempu University, Shankaragahatta – 577451, Shimoga, Karnataka, India

2. Hanumanthappa Prakash Nayana: Department of PG Studies and Research in Biochemistry, Jnana Bharathi, Bangalore University, Bangalore, 560056, Karnataka, India

3. Preema Karal Andrade: Department of PG Studies and Research in Biotechnology & Bioinformatics, Jnana Sahyadri, Kuvempu University, Shankaragahatta – 577451, Shimoga, Karnataka, India

4. Prakash Nayana: Department of PG Studies and Research in Biotechnology & Bioinformatics, Jnana Sahyadri, Kuvempu University, Shankaragahatta – 577451, Shimoga, Karnataka, India

5. Venkataramanaiah Jyothi: Department of PG Studies and Research in Microbiology, Jnana Sahyadri, Kuvempu University, Shankaragahatta – 577451, Shimoga, Karnataka, India

Abstract:

The framework of this report is based on the interpretation of the communication path/process amid in Allyl isothiocyanate interactome to analyze the molecular pharmacology of Allyl isothiocyanate (AITC). So, here we undertake to implement the alterations in the biological system by activation of AITC at a molecular level, yielding future direction for Bladder cancer therapy by the changes in malignant behavior at drug-related modules. We constructed the AITC's PPI networks through STRING with Cytoscape work benches; the modulation was done using MCODE. The ClueGO modular enrichment interpreted the transformation in metabolic behavior implicating signaling pathways that linked closely to the metabolic process. Different network properties and modules were analyzed based on Degree in Sub-networks yielding top-ranked biomarker genes TP53 and EP300. DAVID yields 80 enriched pathways most of them correlated to disease groups in humans, particularly carcinogenesis. A molecular docking study reveals good binding scores with the best key regulatory bimolecular genes and obtained final hub proteins are validated through Survival analysis. We were able to highlight important pathways involved in BC and also validate the key regulatory proteins by analyzing their relation can provide insight into effective medication management in bladder cancer.

Page(s): 17-29

DOI: DOI not available

Published: Journal: International Journal of Biology and Biotechnology, Volume: 20, Issue: 1, Year: 2023

Keywords:

Anticancer , AITC , Hub Validation , TP53 gene , EP300 gene , Network Pharmacology

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