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A systematic review: Molecular docking simulation of small molecules as anticancer non-small cell lung carcinoma drug
Syahrul Hidayat1, Faisal Maulana Ibrahim2, Cecep Suhandi1
1Apothecary Study Program, Faculty of Pharmacy, Universitas Padjadjaran, West Java Province, Indonesia.
Abstract:
Non-small cell lung carcinoma (NSCLC) is a type of lung cancer with the highest prevalence and mortality rate worldwide. Many cases of this type of cancer are overexpression on epidermal growth factor receptor (EGFR). The use of currently available EGFR inhibitors as one of the treatment options for NSCLC still shows various shortcomings, especially the high failure rate of therapy due to resistance. It is important to find NSCLC drug candidates with EGFR inhibitory activity. There are various published articles and it is prominent to draw evidence-based scientific conclusions as a basis of decision-making to select potential compounds for further research. Polymer matrix composites and ScienceDirect are used as a database for article screening. Research using molecular docking method targeted to EGFR with parameters of Gibbs energy and amino acid interactions between ligands and drug targets are included in inclusion criteria. Compounds that achieve docking parameters and have comparable activity to NSCLC guideline drugs are conscientiously ranked. There are only 11 compounds that achieved the docking parameters and had comparable EGFR inhibitory potential. Top-rated compounds include 1,3,5-trisubstituted pyrazoline (3c), 1,3,5-trisubstituted pyrazoline (6c), 1,3,5-trisubstituted pyrazoline (8d), N-(3,4-Dimethylphenyl)-2-[(4-oxo-3-(4-sulfamoylphenyl)-3,4-dihydrobenzo[g] quinazolin-2-yl) thio] acetamide. The top-rated compounds can be used and considered for further research processes.
Insights
This study identifies novel drug candidates for non-small cell lung carcinoma (NSCLC) by targeting the epidermal growth factor receptor (EGFR). Molecular docking revealed 11 compounds with promising EGFR inhibitory potential for further NSCLC treatment research.
Area of Science:
- Oncology
- Medicinal Chemistry
- Computational Biology
Background:
- Non-small cell lung carcinoma (NSCLC) presents a significant global health challenge due to high prevalence and mortality.
- Epidermal growth factor receptor (EGFR) overexpression is common in NSCLC, making it a key therapeutic target.
- Existing EGFR inhibitors face limitations, including high rates of treatment failure and drug resistance, necessitating new therapeutic strategies.
Purpose of the Study:
- To identify potential novel drug candidates for NSCLC with significant EGFR inhibitory activity.
- To provide evidence-based conclusions for selecting promising compounds for further preclinical and clinical research.
- To address the shortcomings of current EGFR inhibitors in NSCLC treatment.
Main Methods:
- Systematic literature screening using Polymer matrix composites and ScienceDirect databases.
- Inclusion of research employing molecular docking targeting EGFR, focusing on Gibbs energy and amino acid interactions.
- Ranking of compounds based on achieved docking parameters and comparable activity to established NSCLC guideline drugs.
Main Results:
- Eleven compounds successfully met the stringent docking parameter criteria for EGFR inhibition.
- The top-ranked compounds demonstrated comparable inhibitory potential to existing NSCLC therapeutic agents.
- Specific compounds, including 1,3,5-trisubstituted pyrazolines (3c, 6c, 8d) and a benzo[g]quinazoline derivative, were identified as highly promising.
Conclusions:
- The identified top-rated compounds represent viable candidates for further investigation in NSCLC drug development.
- These compounds show potential to overcome resistance mechanisms associated with current EGFR inhibitors.
- Further research on these compounds could lead to more effective treatments for non-small cell lung carcinoma.
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