Analysing the potential of Nephelium lappaceum L. peel as an anti-lung cancer agent through an in-silico study

Abstract

Lung cancer has a high mortality rate, especially in Indonesia. The use of conventional drugs often causes side effects, so alternatives are needed. Rambutan peel, rich in flavonoids and phenols, has potential as an anticancer agent. This research aims to evaluate the potential of rambutan peel as an anti-lung cancer agent using an in-silico approach. The study was conducted using pharmacokinetic predictions from SwissADME to ensure the suitability of oral drug parameters. Network pharmacology analysis to map interactions between active compounds in rambutan peel and proteins associated with lung cancer. Molecular docking was carried out to determine the interaction of the test ligand with the target protein using Autodock, with the binding visualisation results analysed using Biovia software. The results of this study show that of the 11 compounds, five are active compounds that comply with the Lipinski rules. Out of the five compounds studied, 84 protein targets were found, with SRC and EGFR showing the most interactions. From these, 21 proteins were linked to the KEGG pathway related to lung cancer, and based on GO and KEGG analysis, the main pathway identified was EGFR tyrosine kinase inhibitor resistance. The apigenin compound has the highest potential as an anti-lung cancer agent through EGFR inhibition with a binding energy value of -6.65 kcal/mol. The dominant interacting amino acids across all ligands are ASP323, SER324, and ASN331 for hydrogen bonds, and ARG42 and LEU325 for non-hydrogen interactions. This research concludes these findings suggest a potential inhibitory effect, warranting further experimental validation.