A comparative toxicological study of commonly used industrial dyes: an in-silico approach

Synthetic industrial dyes are commonly used in textiles, food, cosmetics, and pharmaceuticals despite their persistence and toxicity, which have serious environmental and human health implications. The present work focuses on a computational risk assessment study based on in-silico predictions of the toxicity profile of six synthetic industrial dyes in the human body. Herein, the density functional theory (DFT) methods with B3LYP/6–31 + G (d, p) basis set have been employed to investigate their physicochemical and spectral properties. Molecular docking and nonbonding interaction studies were conducted to analyze their binding aspects as well as mode of action towards proto-oncogenic kinase PIM-2 (PDB ID: 2IWI), Cereblon (PDB ID: 7BQU), and DDB1–CRBN E3 ubiquitin ligase (PDB ID: 4CI2). Among the investigated synthetic colorants, AB25 showed the highest binding affinity (− 10.00 kcal/mol) with 7BQU, while AR88 exhibited the strongest interaction (− 11.00 kcal/mol) with 2IWI. Both AR88 and AB25 showed strong binding interaction (− 9.70 and − 9.20 kcal/mol, respectively) with 4CI2. Molecular dynamics (MD) simulations and MM/GBSA calculations demonstrated structural stability (RMSD: 1.23–1.96 Å) and target selectivity for AB25 and AR88 dye. MM/GBSA scores prioritized AB25 for 7BQU (-38.670 ± 33.710 kJ/mol) and AR88 for 2IWI (-173.880 ± 76.070 kJ/mol), establishing both compounds as selective toxic candidates for their respective targets. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) and prediction of activity spectra for substances (PASS) predictions were performed to compare their biological and toxicological properties. All compounds exhibit mutagenic, teratogenic, skin-irritating, and carcinogenic properties, indicating their toxicological profile. AR88 and AB25 were identified as the most reactive dyes with significant receptor-binding potential and possible higher toxicity (carcinogenic activities: Pa > 0.950, teratogenic properties: Pa > 0.800, and mutagenic activities: Pa > 0.950). Moreover, several dyes were predicted to have high environmental persistence, raising concerns about their long-term exposure risks. Overall, this study also underscores the importance of rigorous regulatory control and the incorporation of computational toxicology into human body assessments, where synthetic colorants are concerned.