Authors
Shubha Behara, Uday Yadav, Vishal Kumar Sahu, Shuchi Nagar, Soumya Basu, Samir Gupta, B M Rudagi, Supriya Kheur, Dimple Davray, Subhayan Sur
Published in
Scientific reports. Jul 14, 2026. Epub Jul 14, 2026.
Abstract
Oral squamous cell carcinoma (OSCC) is the most prevalent form of head and neck cancer and remains highly prevalent in developing countries. Disease management is challenged by the increasing prevalence of risk factors, limited treatment modalities, adverse side effects, and growing drug resistance, highlighting the need for safer and more effective treatment. This study investigates the potential of phytochemicals as targeted inhibitors of key dysregulated biomarkers in OSCC patients. RNA sequencing and pathway analysis identified the MAPK signaling pathway as the most significantly altered, with EGFR and HRAS emerging as critical therapeutic targets within this pathway. Due to limited availability of HRAS inhibitors and limitation of existing EGFR therapies, a natural product-based drug discovery strategy was employed. Molecular docking simulations of 17,000 phytochemicals identified Pratenol B, Eriodictyol, Losbanine, and Isookanin as promising candidates, with Pratenol B demonstrating dual inhibition of EGFR and HRAS. All the compounds demonstrated strong binding affinities, favorable interactions with active site residues, good pharmacokinetic profiles, high bioavailability, and low predicted toxicity. Molecular dynamics simulation confirmed highest stability of Pratenol B with both target proteins. Plant-derived molecules provide a cost-effective and low-toxicity approach for OSCC therapy, warranting further pre-clinical, and clinical validation.
PMID:
42448831
Bibliographic data and abstract were imported from PubMed on 15 Jul 2026.
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