Molecular Docking and Pharmacokinetic Analysis of Antioxidant Content in Popular Indonesian Herbal Plants for Adjuvant Therapy in Cancer
DOI:
https://doi.org/10.48048/tis.2026.12633Keywords:
Molecular docking, Natural antioxidants, Apoptosis, Adjuvant cancer therapyAbstract
Cancer remains a significant global health burden due to high rates of morbidity, mortality, and disease recurrence. Apoptosis has emerged as an essential therapeutic target in cancer, and natural antioxidants from Indonesian medicinal plants show promise as modulators of apoptotic pathways because of their relative safety and bioactivity. This study aimed to identify phytochemical candidates with potential for adjuvant cancer therapy by evaluating their interaction with key apoptosis-regulating proteins. Nine antioxidant compounds (chlorogenic acid, cinnamic acid, curcumin, eugenol, gallic acid, kaempferol, quercetin, rutin, and tanshinone) were subjected to molecular docking against ten proteins representing intrinsic and extrinsic apoptotic pathways using AutoDock Vina, with dasatinib as a reference inhibitor. Drug-likeness was assessed according to Lipinski’s rules, while pharmacokinetics and toxicity predictions were performed using ADMETLab 3.0 and ProTox-II. The analysis showed that several compounds, particularly chlorogenic acid, curcumin, and quercetin, exhibited strong binding affinities to apoptosis-regulating proteins and interacted with critical amino acid residues associated with pro-apoptotic signaling. While rutin and tanshinone also demonstrated favorable docking scores, their pharmacokinetic limitations and predicted toxicity reduced their therapeutic potential. The combined evaluation of molecular binding, drug-likeness, and safety profiles supports chlorogenic acid, quercetin, and curcumin as the most viable candidates for further investigation. These findings indicate that specific plant-derived antioxidants may contribute to apoptosis-induced cancer inhibition and offer a rational basis for selecting lead compounds for future in vitro and in vivo validation. Overall, this study provides a systematic in silico framework to prioritize natural compounds as potential adjuvant therapeutic agents targeting apoptosis in cancer.
HIGHLIGHTS
- Nine antioxidants derived from Indonesian herbal plants were systematically evaluated using molecular docking against key apoptosis-regulating proteins.
- Chlorogenic acid, curcumin, and quercetin demonstrated the strongest binding affinities and favorable interaction profiles, indicating high potential as adjuvant anticancer candidates.
- Integration of molecular docking with ADMET and toxicity predictions enabled a comprehensive prioritization of compounds beyond binding affinity alone.
- The findings provide a rational in silico framework for accelerating the development of plant-derived antioxidants as modulators of apoptotic pathways in cancer therapy.
GRAPHICAL ABSTRACT
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