Interpreting nirtetralin's anticancer efficacy in oral squamous cell carcinoma: Integrating experimental and computational perspectives.

Oral cancer, particularly oral squamous cell carcinoma (OSCC), poses a formidable challenge in global health, urging the quest for innovative therapeutic interventions. Our study delved into exploring the anticancer efficacy of nirtetralin against OSCC cells, focusing keenly on deciphering its mode of action and pharmacokinetic attributes. Employing the MTT assay, we discerned a discernible, time-dependent suppression of KB cells with escalating doses of nirtetralin. Immunofluorescence staining by DCF-DA denotes the ROS production by treating nirtetralin in KB cells. To unravel the intricate molecular mechanisms at play, we turned to reverse transcription-polymerase chain reaction (RT-PCR) to scrutinize the gene interactions modulated by nirtetralin exposure. Our investigations unveiled noteworthy shifts in the expression patterns of epithelial-mesenchymal transition (EMT) markers, hinting at nirtetralin's potential in impeding EMT progression in oral cancer cells. Furthermore, leveraging molecular docking simulations, we unearthed strong binding affinities between nirtetralin and EMT targets, furnishing invaluable structural insights into its anticancer prowess. In tandem, employing the SWISS-ADME computational tool afforded a glimpse into the favourable pharmacokinetic attributes of nirtetralin, underscoring its promise as a viable therapeutic contender for oral cancer management. Cumulatively, our findings illuminate the multifaceted anticancer mechanisms orchestrated by nirtetralin against oral cancer, advocating its candidacy as a promising therapeutic avenue in combatting this malignancy.