Integrative in-silico characterization of methyl orange and its degradants using physiochemical, spectral, docking and ADMET evaluation

Methyl orange (MO) is a well-established toxic dye that poses serious risks to health and the environment even after primary degradation. Our study focuses on the in-silico investigation of the primary metabolites’ physicochemical, spectral, and toxicity profiles and MO itself. DFT and TD-DFT have been employed at the B3LYP functional level with 6-31G+ (d, p) basis set predicting structures, thermo-chemical properties, and electronic transitions respectively. Here, MO exhibits the highest binding affinity, -8.0 Kcal/mol, to human serum albumin protein (PDB ID: 8RCP), while MO1, MO3, and MO5’s scores are − 6.4, -6.5, and − 6.4 Kcal/mol, respectively rendering strong bonds with the amino acid residues. Molecular dynamics simulation represented that MO5 can form a more stable bond with the studied protein throughout a 100ns time lap. MO and its degradants exhibit varying toxicity profiles, with MO4 posing the highest rat acute toxicity potential. All degradants are readily absorbed and can cross the blood-brain barrier, while most exhibit carcinogenic potential and significant fish toxicity. MO1, MO3, and MO5 are particularly concerning due to their high risk of cancer and birth defects in humans’ reproductive issues and stunted growth in fish. To reduce the hazards associated with MO and its breakdown products, the findings above will undoubtedly increase the need for efficient solutions for degradation, prevention, and maybe a multi-stage degradation process.