ENHANCING CANCER TREATMENT BY COMBINING TRADITIONAL KNOWLEDGE FROM KORAPUT DISTRICT WILD MEDICINAL TUBERS WITH STRUCTURE-BASED VIRTUAL SCREENING OF ANAPLASTIC LYMPHOMA KINASE INHIBITORS
DOI:
https://doi.org/10.22159/ajpcr.2026v19i3.57699Keywords:
ALK inhibitor, Anti-cancer, Ethnobotany, wild edible plants, medicinal plants, tribal communities, nutritional analysis, Virtual ScreeningAbstract
Objective: This study aimed to document the ethnobotanical uses of wild edible medicinal tubers and rhizomes consumed by tribal communities in Koraput district, Odisha, India, to evaluate their nutritional composition, and to identify potential phytochemicals as anaplastic lymphoma kinase (ALK) inhibitors for cancer therapy through structure-based virtual screening (SBVS).
Methods: Ethnobotanical data were collected through semi-structured interviews, focus group discussions, and participant observation with tribal communities in the Koraput district over 18 months (January 2023–June 2024). Twenty-seven wild edible medicinal plant species with underground storage organs were identified and authenticated with herbarium voucher specimens. Nutritional analysis was performed using standard Association of Official Analytical Chemists methods to determine protein, carbohydrate, fat, fiber, mineral, and vitamin content. For computational drug discovery, 793 phytomolecules from these 27 plants were retrieved from the : Indian Medicinal Plants, Phytochemistry and Therapeutics (IMPPAT) database and subjected to SBVS against the ALK protein (PDB ID: 4FOB) using AutoDock Vina. Compounds with favorable binding affinities were further evaluated for drug-likeness, Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties using SwissADME and ProTox-III, and molecular dynamics (MD) stability using iMODS and CABSflex servers.
Results: The study documented 27 species across 13 plant families, with Zingiberaceae being the most represented (11 species, 40.7%). Tubers (15 species) and rhizomes (12 species) were the primary plant parts used, traditionally employed to treat 23 different ailments, predominantly gastrointestinal disorders. Nutritional analysis revealed significant levels of essential nutrients: proteins (8.5–15.2%), carbohydrates (45.8–72.3%), dietary fiber (12.4–28.7%), and various minerals and vitamins. Virtual screening of 793 phytomolecules identified eight compounds with binding energies better than −7 kcal/mol against ALK. After toxicity profiling, three compounds in toxicity class 6 (non-toxic, LD50 > 5000 mg/kg) were identified as safe candidates. Gibberellic acid (IMPHY011559) from Datura stramonium exhibited the highest binding affinity (−8.6 kcal/mol) and favorable ADMET properties. MD simulations confirmed the stability of the ALK-gibberellic acid complex.
Conclusion: Wild medicinal tubers and rhizomes represent underutilized resources that bridge traditional knowledge and modern nutritional science, offering solutions for malnutrition and health challenges in tribal populations. The integration of ethnobotanical knowledge with computational drug discovery identified gibberellic acid as a promising ALK inhibitor candidate. These findings support the incorporation of indigenous knowledge systems into nutrition and healthcare practices while highlighting the potential of culturally relevant phytochemicals for cancer treatment. However, these in silico predictions require validation through in vitro and in vivo experimental studies.
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Copyright (c) 2026 SAMEER JENA, IPSITA PRIYADARSINI SAMAL, RAM BABU, NIKHIL RANJAN BEHERA, SNIGDHA BEHERA, DILESWAR SAHU, GYANRANJAN MAHALIK
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