Physicochemical and toxicological studies of some commonly used triazine-based herbicides; In-silico approach

Abstract

Pesticides play a significant role in modern agriculture and public health by protecting crops, preventing the spread of diseases, and ensuring food safety. However, the use of pesticides also raises concerns due to their potential negative consequences on human health and the ecosystem. This study has concentrated on commonly used triazine-based herbicides (atraton, atrazine, prometon, secbumeton, terbuthylazine, and trietazine) due to their unfavorable side effects, which include endocrine disruption, teratogenicity, embryogenicity, carcinogenicity, and hypoplasia of the adrenal cortex. Our investigation encompasses a thorough examination of the physicochemical, spectral, biological, and toxicological properties of these triazine-based herbicides. Density functional theory (DFT) and time-dependent DFT along with the B3LYP/6-311+G (d, p) basis set were used to enumerate the geometry, chemical, and spectral properties. To evaluate the chemical reactivity of triazine compounds, the HOMO-LUMO gap is calculated. FT-IR and UV spectroscopy have been performed to identify functional groups, determine bond lengths, and investigate molecular conformations of triazine derivatives. In addition, binding affinities and modes against human estrogen-related and cancer-causing receptor proteins (PDB IDs: 4MNF and 2E2R, respectively) have been observed utilizing molecular docking and non-bonding interactions. We selected both proteins that are associated with abnormal cell growth and malignancy, particularly breast cancer and melanoma. Normal mode analysis (NMA) was performed to get the deformability and interactions of protein and amino acid residues, respectively. Pharmacokinetics and biological parameters were accomplished to anticipate their toxicological properties. Terbuthylazine and trietazine have the highest Gibbs free energies, and atrazine has the highest binding affinity for both receptor proteins. All triazine derivatives exhibit nephrotoxicity, carcinogenicity, hematotoxicity, hepatotoxicity, and CYP2C9 inhibitory properties. Therefore, the goal of our inquiry was to gain a deeper comprehension of the risks associated with exposure to triazine-based herbicides, which would be useful for the subsequent investigation. In addition, our research will raise public awareness of the negative impacts of triazine-based herbicides.