Hybrid method predicts drug properties and plant protection effectiveness, suggesting improved formulations.
A hybrid method combining biomimetic liquid chromatography with immobilized artificial membrane (IAM) and quantitative structure–activity relationships (QSARs) was used to derive helpful models for predicting selected properties related to distribution (binding to human serum albumin (log Pw/HSA)) and absorption (skin permeation (log Kw/sp), plant cuticle permeation (log Pw/pc), and human intestinal permeability (Caco-2)), and therefore influencing the effectiveness or unwanted effects of 199 synthetic compounds that are regarded as potential drugs or plant protection products. The molecules under investigation—derivatives of 5H-6,7-dihydroimidazo [2,1-c][1,2,4]triazole, 7,8-dihydroimidazo[2,1-c][1,2,4]triazin-4(6H)-one, 2,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione, 1H-1,2,4-triazole, carbamic and phenoxyacetic acid—differ in their properties but all meet the requirements for xenobiotics to be considered as medicinal products. Reliable high-concept models were developed, indicating lipophilicity, molecular size, electronic properties, and the number of rotatable bonds as descriptors that determine the biological properties of these compounds. These models have been optimized and cross-validated, confirming their reliability and high predictivity.
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Janicka et al. (2026) studied this question.
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