Related Experiment Video
Updated: Jun 15, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Chemometric characterization of s-triazine derivatives in relation to structural parameters and biological activity
Tatjana L Djaković-Sekulić1, Adam Smoliński
1Department of Chemistry, Biochemistry and Environmental Protection, Faculty of Sciences, University of Novi Sad, Novi Sad, Republic of Serbia. tatjana.djakovic-sekulic@dh.uns.ac.rs
Objective:
In this study 14 newly synthesized s-triazine derivatives were investigated by means of reversed-phase thin-layer chromatography (TLC) on C-18 stationary and five different mobile phases: acetone-water, acetonitrile-water, methanol-water, 2-propanol-water, and tetrahydrofuran-water.
Methods:
Principal component analysis (PCA) was performed to explore and visualize similarities and differences among the compounds and among the mobile phases. Observations from the PCA were supported using hierarchical cluster analysis (HCA).
Results:
Physicochemical parameters that are significant for activity, that is, absorption, distribution, and bonding for different receptors in target tissues were calculated.
Conclusion:
Highly predictive models, describing quantitative relationships between chromatographic retention and parameters that influence activity, were obtained using partial least squares (PLS) method.
Related Concept Videos
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Adrenergic Agonists: Chemistry and Structure-Activity Relationship
Aromatic ring substitutions: Substituting the aromatic ring with –OH groups at positions 3 and 4 yields catecholamines (e.g., epinephrine), which have a high affinity for adrenoceptors. Hydrogen bonding between –OH groups and receptors enhances adrenergic activity.
Separation of the aromatic...
Direct-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship
The direct-acting...
Cholinergic Antagonists: Chemistry and Structure-Activity Relationship
Indirect-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship
Reversible inhibitors display short to medium durations of action. Short-acting agents include simple alcohols with...
Basicity of Aromatic Amines
