Related Experiment Video
Updated: Feb 10, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Relationship of quantitative structure and pharmacokinetics in fluoroquinolone antibacterials
Die Cheng1, Wei-Ren Xu, Chang-Xiao Liu
1Department of Pharmaceutical Engineering, Tianjin University, Tianjin 300193, China.
Aim:
To study the relationship between quantitative structure and pharmacokinetics (QSPkR) of fluoroquinolone antibacterials.
Methods:
The pharmacokinetic (PK) parameters of oral fluoroquinolones were collected from the literature. These pharmacokinetic data were averaged, 19 compounds were used as the training set, and 3 served as the test set. Genetic function approximation (GFA) module of Cerius(2) software was used in QSPkR analysis.
Results:
A small volume and large polarizability and surface area of substituents at C-7 contribute to a large area under the curve (AUC) for fluoroquinolones. Large polarizability and small volume of substituents at N-1 contribute to a long half life elimination.
Conclusion:
QSPkR models can contribute to some fluoroquinolones antibacterials with excellent pharmacokinetic properties.
More Related Videos
09:51Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web
Published on: July 16, 2017
09:17A Robust Pneumonia Model in Immunocompetent Rodents to Evaluate Antibacterial Efficacy against S. pneumoniae, H. influenzae, K. pneumoniae, P. aeruginosa or A. baumannii
Published on: January 2, 2017
Related Concept Videos
Local Anesthetics: Chemistry and Structure-Activity Relationship
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...
Cholinergic Antagonists: Chemistry and Structure-Activity Relationship
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...
Relationship Formation
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...