Related Experiment Video
Updated: Mar 12, 2026
Establishment and Characterization of Three Afatinib-resistant Lung Adenocarcinoma PC-9 Cell Lines Developed with Increasing Doses of Afatinib
Published on: June 26, 2019
In Silico Identification of Novel Erlotinib Analogues Against Epidermal Growth Factor Receptor
Ishfaq A Sheikh1, Hani Mutlak A Hassan2
1King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Kingdom of Saudi Arabia.
Abstract:
Cancer is one of the major health challenges in modern times. Considering its high mortality rate, many proteins that are linked to cancer have been targeted for therapy, with one of them being the epidermal growth factor receptor (EGFR). A drug that is currently in the market for the treatment of non-small cell lung cancer and targets EGFR is erlotinib. In a quest for improved efficacy of erlotinib, herein we report molecular docking studies of thirteen erlotinib analogues by modification of the alkyne and anilino groups, all of which displayed better binding affinity than erlotinib. We identified aziridinyl analogue (S)- 13B: with the best binding energy of all the analogues studied.
Insights
Researchers explored new erlotinib analogues to improve cancer therapy. Molecular docking revealed thirteen modified compounds with enhanced binding affinity, identifying (S)-13B as the most promising drug candidate for epidermal growth factor receptor (EGFR) targeted treatments.
Area of Science:
- Oncology
- Medicinal Chemistry
- Computational Biology
Background:
- Cancer remains a significant global health challenge with high mortality rates.
- Epidermal Growth Factor Receptor (EGFR) is a key therapeutic target in various cancers.
- Erlotinib is an existing EGFR-targeted drug for non-small cell lung cancer.
Purpose of the Study:
- To design and evaluate novel erlotinib analogues for improved efficacy.
- To investigate the binding affinity of modified erlotinib compounds against EGFR.
- To identify potential new drug candidates through molecular docking simulations.
Main Methods:
- Synthesis of thirteen erlotinib analogues with modifications to alkyne and anilino groups.
- In silico molecular docking studies to assess binding affinity with the target protein.
- Comparative analysis of binding energies between analogues and erlotinib.
Main Results:
- All thirteen synthesized erlotinib analogues demonstrated superior binding affinity compared to erlotinib.
- The aziridinyl analogue, specifically (S)-13B, exhibited the highest binding energy among all tested compounds.
- Computational analysis indicated significant potential for these analogues in EGFR-targeted cancer therapy.
Conclusions:
- Modification of erlotinib's alkyne and anilino groups can yield analogues with enhanced EGFR binding.
- The (S)-13B analogue represents a promising lead compound for developing more effective EGFR inhibitors.
- These findings support further investigation of novel erlotinib analogues for cancer treatment.
More Related Videos
15:05Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
Published on: May 20, 2020
13:34A Combined 3D Tissue Engineered In Vitro/In Silico Lung Tumor Model for Predicting Drug Effectiveness in Specific Mutational Backgrounds
Published on: April 6, 2016
