Hesperidin's role in the treatment of lung cancer: In-silico and In-vitro findings.

Abstract

Lung Cancer remains a significant health concern, necessitating the exploration of novel therapeutic avenues due to the limited efficacy and adverse effects of current treatments. In this study, we utilized a thorough in-silico and in-vitro methodology to develop prospective drugs for the treatment of lung cancer. The active components of Citrus latifolia were identified through the utilization of a variety of pharmacological instruments, such as Gene Ontology, GeneCards, DrugBank, the Chinese Traditional Drug Database, and GeneMANIA. Subsequent molecular docking studies using GOLD software revealed Hesperidin as the most promising candidate, exhibiting a remarkable binding affinity (GOLD score: 60.98 kcal/mol) towards the epidermal growth factor receptor (EGFR), a pivotal target in lung cancer therapy. Further validation through Schrodinger-Glide redocking reaffirmed the robust interaction between Hesperidin and EGFR. Pharmacokinetic profiling of top-scoring ligands indicated favorable drug-like properties, supporting their therapeutic potential. Molecular dynamics simulations employing Desmond software demonstrated the structural stability and persistence of the Hesperidin-EGFR complex over a 100-ns trajectory, corroborating its efficacy. Additionally, cytotoxicity analysis revealed a potent inhibitory effect of Hesperidin with an IC₅₀ value of 34.25 µg/ml. Collectively, our findings underscore Hesperidin from Citrus latifolia as a promising candidate for lung cancer therapy, warranting further investigation through in-vivo studies for clinical translation.

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