System-Level Computational Investigation of Indonesian Multi-Target Phytochemicals Against Oncogenic Drivers in Lung Cancer Therapy
DOI:
https://doi.org/10.48048/tis.2026.13841Keywords:
Bioinformatics, Drug Discovery, Indonesian Herbal, Lung Cancer, Molecular Docking, Molecular Dynamics, Network Pharmacology, Lung cancer, Network pharmacology, Molecular docking, Molecular dynamics, Natural products, Indonesian herbal medicineAbstract
Lung cancer has become a major health problem worldwide. Existing treatments, such as surgery, chemotherapy, and radiation, have limitations and significant side effects for humans. Therefore, new therapeutic agents that are more specific and safer are needed. The exploration of new drugs derived from Indonesiaʼs plant biodiversity has great potential for treating lung cancer. Various technical and computational approaches, such as network pharmacology, virtual screening, molecular docking, and molecular dynamics, are used to identify potential drug compounds. Further validation was conducted using drug-likeness and pharmacokinetic profile assessments to assess the suitability of the compounds as drug candidates. AKT1, EGFR, KRAS, and SRC were selected as therapeutic targets, with the aim of inhibiting oncogenic proteins that regulate signaling pathways. The target proteins were selected based on network pharmacology and enrichment analysis, with high centrality values. Cross-validation was also performed using the TCGA database to compare with wet-lab data. Through a series of virtual screenings, the best targets were obtained, namely CID: 44425461 (AKT1), 76336754 (EGFR), 11081540 (KRAS), and 16757188 (SRC). This research is an early stage in drug discovery and also supports the development of Indonesian herbal-based drugs. Through various computational techniques, it can be concluded that Indonesian herbal compounds have the potential to be used as lung cancer drugs. Although computational techniques in this study suggested promising results, further in vitro/in vivo validation is required to confirm the biological evidence.
HIGHLIGHTS
- Emphasize Indonesian herbal resources in drug discovery
- Multi-target screening of AKT1, EGFR, KRAS, and SRC
- Network pharmacology identifies key lung cancer pathways
- Natural compounds show promising anticancer activity
- Molecular docking and Molecular dynamics simulations (200 ns) confirmed stable protein-ligand complexes
GRAPHICAL ABSTRACT
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