DFT and in silico study of printing ink toxicity on human health

The use of printed paper for food packaging in developing countries poses serious health risks due to toxic compounds in printing inks. This study evaluates the toxicological impact of selected ink chemicals based on their physicochemical, pharmacokinetic, and toxicological profiles. Density functional theory (DFT), TD-DFT, and B3LYP/ 6-31G+ (d, p) level of theory were used to analyze structural and chemical properties. Molecular docking and dynamics simulation were conducted with TP53 (PDB: 3KMD) and SHBG (PDB: 1D2S) proteins to assess binding affinities, interaction modes, and structural stability or flexibility. Furthermore, ADMET and PASS predictions evaluated toxicity and biological activity. Quantum chemical calculations, molecular docking, and molecular dynamics simulation confirmed that all compounds are thermodynamically stable, chemically feasible, stable binding affinity with receptor proteins, and structural stability or flexibility, respectively. ADMET results indicated hepatotoxicity and nephrotoxicity in all compounds, with C2, C7, and C8 identified as carcinogenic. PASS analysis predicted high risks of gastrointestinal hemorrhage (C2: 0.867), and strong potential for skin (C1: 0.969) and eye irritation (C1: 0.929). Overall, the findings highlight that selected compounds in printing ink pose significant toxicological risks to human health and need public awareness when serving as a food packagingcontext.