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Published on: September 30, 2019
In Silico Identification of Novel Flavonoids Targeting Epidermal Growth Factor Receptor
Ashish Shah1, Avinash Kumar Seth1
1Drug Design and Discovery Lab, Department of Pharmacy, Sumandeep Vidyapeeth, At Post; Piparia, Taluka: Waghodia, Dist: Vadodara-391760, Gujarat, India.
Background:
Epidermal growth factor receptor (EGFR, ErBb) belongs to family of receptor tyrosine kinase (RTKs) that plays an important role in multiple cell signaling pathways, which includes cell growth, multiplication apoptosis, etc. Overexpression of EGFR results in development of malignant cells. Therefore, EGFR is considered one of the important target for cancer therapy.
Objective:
In this study, virtual screening of 329 flavonoids obtained from the Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database had been performed to identify novel EGFR inhibitors.
Materials And Methods:
Virtual screening of flavonoids were carried out using different in silico methods, which includes molecular docking studies, prediction of druglikeness, in silico 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 in silico 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.
Insights
This study identified two novel flavonoids, NPACT00280 and NPACT00700, as potential inhibitors of the epidermal growth factor receptor (EGFR). These compounds show promise for further development as anti-cancer therapeutics targeting EGFR overexpression.
Area of Science:
- Medicinal Chemistry
- Computational Drug Discovery
- Oncology
Background:
- Epidermal growth factor receptor (EGFR) is a key regulator of cell signaling pathways, including growth and proliferation.
- EGFR overexpression is implicated in the development of various cancers, making it a significant therapeutic target.
- Targeting EGFR offers a promising strategy for cancer treatment.
Purpose of the Study:
- To identify novel inhibitors of the epidermal growth factor receptor (EGFR) from naturally occurring flavonoids.
- To screen the Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database for potential EGFR inhibitors.
Main Methods:
- Virtual screening of 329 flavonoids using in silico methods.
- Molecular docking studies to assess binding affinity.
- Prediction of druglikeness and in silico toxicity.
- Bioactivity prediction for potential EGFR inhibitors.
Main Results:
- Six flavonoids (NPACT00061, NPACT00062, NPACT00066, NPACT00280, NPACT00700, NPACT00856) showed promising docking scores and druglikeness.
- Four compounds (NPACT00061, NPACT00062, NPACT00066, NPACT00856) were identified as carcinogenic in silico.
- Two flavonoids, NPACT00280 and NPACT00700, were identified as novel EGFR inhibitors with favorable properties.
Conclusions:
- Flavonoids NPACT00280 and NPACT00700 are identified as potential novel inhibitors of EGFR.
- These compounds warrant further investigation for their therapeutic potential in cancer treatment.
- The study highlights the utility of virtual screening in discovering natural product-based drug candidates.
