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Plant Science Today (PST)

Research Articles

Early Access

Gene characterization and computational identification of potential phytochemicals against non-small cell lung carcinoma

DOI
https://doi.org/10.14719/pst.9189
Submitted
29 April 2025
Published
26-06-2025
Versions

Abstract

Non-small cell lung carcinoma (NSCLC) accounts for about 85 % of lung cancer cases and is frequently linked to mutations in genes like EGFR, ALK and BRAF, which play a role in tumor resistance and growth. It is crucial to develop innovative therapeutic strategies that target NSCLC-related genes with significant mutations and poor prognostic outcomes. Numerous phytochemicals derived from plants offer promising alternatives for targeting key NSCLC-related genes due to their potential anticancer effects. Phytochemicals from neem (Azadirachta indica), turmeric (Curcuma longa), green tea (Camellia sinensis), grapes (Vitis vinifera) and red spider lily (Lycoris radiata) were examined. Compounds with strong binding affinities were identified through molecular docking and virtual screening and their pharmacokinetic properties were assessed using ADMET profiling. Computational tools such as cBioPortal and GEPIA2 were utilized to analyze gene selection and expression, while BIOVIA discovery studio was used to visualize protein-ligand interactions. Among the phytochemicals screened, meliantriol and riboflavin stood out as promising candidates due to their high binding affinities and favorable ADMET profiles. Riboflavin effectively targeted LMNB2, while meliantriol showed strong interactions with PCLO, highlighting their potential to interfere with cancerous pathways. Phytochemicals also demonstrated mechanisms such as the suppression of signaling pathways, induction of mitochondrial apoptosis and inhibition of EGFR. This comprehensive approach highlights the potential of natural compounds in addressing drug resistance and tumor heterogeneity in NSCLC, paving the way for novel, plant-based therapies. Future research will involve molecular dynamics simulations and in vitro validation to confirm these findings.

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