Triazine Herbicides Risk Management Strategies on Environmental and Human Health Aspects Using In-Silico Methods

Abstract

As an effective herbicide, 1, 3, 5-Triazine herbicides (S-THs) are used widely in the pesticide market. However, due to their chemical properties, S-THs severely threaten the environment and human health (e.g., human lung cytotoxicity). In this study, molecular docking, Analytic Hierarchy Process—Technique for Order Preference by Similarity to the Ideal Solution (AHP-TOPSIS), and a three-dimensional quantitative structure-active relationship (3D-QSAR) model were used to design S-TH substitutes with high herbicidal functionality, high microbial degradability, and low human lung cytotoxicity. We discovered a substitute, Derivative-5, with excellent overall performance. Furthermore, Taguchi orthogonal experiments, full factorial design of experiments, and the molecular dynamics method were used to identify three chemicals (namely, the coexistence of aspartic acid, alanine, and glycine) that could promote the degradation of S-THs in maize cropping fields. Finally, density functional theory (DFT), Estimation Programs Interface (EPI), pharmacokinetic, and toxicokinetic methods were used to further verify the high microbial degradability, favorable aquatic environment, and human health friendliness of Derivative 5. This study provided a new direction for further optimizations of novel pesticide chemicals.

Trisubstituted 1,3,5-Triazines and Their Effect on BACE1

“…Other widely used 1,3,5-triazines are, e.g., cyanuric chloride (2,4,6-trichloro-1,3,5-triazine) and 6-alkyl/aryl-1,3,5-triazine-2,4-diamines. Triazine-based agents such as atrazine, ametryn, prometryn, cyanazine, propazine, simazine, terbuthylazine and terbutryn are highly effective herbicides [3], unfortunately also with strong adverse impacts on humans and the environment [4][5][6][7][8][9]. On the other hand, 1,3,5-triazines represent a remarkable platform for the design of potential drugs, especially with anti-infective (antiviral, antibacterial, antimycobacterial, antifungal, antiprotozoal, anthelmintic) and anticancer effects, but also with anti-inflammatory, antidiabetic, antioxidant, antiulcer, anticonvulsant and cardioprotective activities, depending on the specific substitution of the 1,3,5-triazine scaffold [1,[10][11][12][13][14].…”