In silico analysis of molecular docking between nicotine and GSTP1 gene in oral squamous cell carcinoma

Oral squamous cell carcinoma (OSCC) is a predominant cancer strongly associated with risk factors like use of tobacco, viral infections, and genetic predispositions. Genetic risk factors often involve polymorphisms in genes that are critical for various biological pathways. Glutathione S-transferase pi 1 (GSTP1) is a gene involved in detoxifying oral carcinogens and the Ile105Val variant ofGSTP1is associated with increased risk of cancer development including OSCC. Understanding the interaction betweenGSTP1and carcinogens such as nicotine offers valuable insights into OSCC progression. The study employed in silicoscreening with molecular docking technique in order to explore the binding affinity between nicotine and GSTP1. Methods included the use of canonical SMILES from PubChem for drug-likeness and pharmacokinetic assessments. Alongside toxicity evaluation through ToxiM platform, docking analysis revealed a strong binding affinity of -7.1 kcal/mol score. The interaction was stabilized by a Pi–sigma bond with TYR109 at 3.579 Å and Pi–alkyl bonds with PHE9, ARG14, and ILE105. These findings emphasize the crucial role of GSTP1, particularly the Ile105Val variant, in progression of OSCC. The study highlighted the involvement of GSTP1in carcinogen detoxification and contribute to a better understanding of OSCC's biochemical pathways.