Molecular Docking of Mangrove Plant as Therapeutic Agent to Treat Non-Small Cell Lung Carcinoma

Background: Cancer is one of the biggest health problems worldwide, with lung cancer as the first rank in the number of new cases and deaths. Non-small cell lung carcinoma (NSCLC) is a type of lung cancer that accounts for about 85% of all lung cancer cases. Previous research identified the role of epidermal growth factor receptor (EGFR) as the most suitable target to treat NSCLC. This study aims to identify the potential compounds derived from mangrove plants as agents to treat NSCLC using a molecular docking study.

Methodology: Six natural compounds, which include taraxasterol, stigmasterol, tretinoin, heritonin, ascochitine, and tricin, along with gefitinib as a drug comparative were used. Docking was carried out on EGFR as a receptor target by Autodock Tools. The visualizations of molecular interactions were carried out by BIOVIA Discovery Studio 2020.

Results: The results showed that all six compounds were compiled from several criteria as drugs based on Lipinski analysis and had an affinity to EGFR receptors. The docking results were found in the order of stigmasterol (-11.84 kcal/mol), taraxasterol (10.80 kcal/mol), tretinoin (-10.60 kcal/mol), tricin (-9.24 kcal/mol), ascochitine (-7.85 kcal/mol), heritonin (-7.81 kcal/mol), and gefitinib (-8.62 kcal/mol). Among these natural compounds, stigmasterol exhibited the highest binding affinity. ADME profile showed that these natural compounds are safe and drug-like compounds.

Conclusion: Stigmasterol exhibited the highest binding energy of -11.84 kcal/mol. All three compounds bind in the binding pocket of EGFR. All compounds have drug-likeness properties based on Lipinski rules.