QSAR modeling, pharmacophore-based virtual screening, and ensemble docking insights into predicting potential epigallocatechin gallate (EGCG) analogs against epidermal growth factor receptor

2019 ◽  
Vol 39 (1) ◽  
pp. 18-27 ◽  
Author(s):  
Uma Devi Bommu ◽  
Kranthi Kumar Konidala ◽  
Neeraja Pabbaraju ◽  
Suneetha Yeguvapalli
Keyword(s):  
Epidermal Growth Factor Receptor ◽  
Growth Factor ◽  
Epidermal Growth Factor ◽  
Virtual Screening ◽  
Growth Factor Receptor ◽  
Epigallocatechin Gallate ◽  
Qsar Modeling ◽  
Ensemble Docking ◽  
Epidermal Growth

In silico identification of novel flavonoids targeting epidermal growth factor receptor

2019 ◽  
Vol 16 ◽  
Author(s):  
Ashish Shah ◽  
Avinash Kumar Seth
Keyword(s):  
Epidermal Growth Factor Receptor ◽  
Growth Factor ◽  
Epidermal Growth Factor ◽  
Virtual Screening ◽  
Growth Factor Receptor ◽  
Docking Studies ◽  
Egfr Inhibitors ◽  
Toxicity Studies ◽  
Multiple Cell ◽  
Epidermal Growth

Background: Epidermal growth factor receptor (EGFR, ErBb) belongs to family of receptor tyrosine kinase (RTKs) played important role in multiple cell signaling pathways, which includes cell growth, multiplication and apoptosis etc. Overexpression of EGFR results in to development of malignant cells. Therefore EGFR considered as one of the important target for cancer therapy. Objective: In this study we performed virtual screening of 329 flavonoids obtained from Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database to identify novel EGFR inhibitors. Materials and methods: Virtual screening carried out using different insilico methods which includes molecular docking studies, prediction of druglikeness, insilico toxicity studies and bioactivity prediction. Results: Six flavonoids NPACT00061, NPACT00062, NPACT00066, NPACT00280, NPACT00700 and NPACT00856 were identified as potential EGFR inhibitors with good docking score and druglikeness properties. In the insilico toxicity studies, compound NPACT00061, NPACT00062, NPACT00066 and NPACT00856 were found to be carcinogenic. Finally, two flavonoids NPACT00280 and NPACT00700 were recognized as novel EGFR inhibitors. Conclusion: Our findings suggest that compound NPACT00280 and NPACT00700 could be further explored as novel EGFR inhibitors.

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