Related Experiment Video
Updated: May 10, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
aug-MIA-QSAR modeling of antimicrobial activities and design of multi-target anilide derivatives
Cleiton A Nunes1, Matheus P Freitas
1Department of Food Science, Federal University of Lavras, P.O. Box 3037, 37200-000 Lavras, MG, Brazil. cleitonnunes@dca.ufla.br
Abstract:
The antibacterial activity against Bacillus subtilis, Staphylococcus aureus and Escherichia coli, as well as the antifungal activity against Aspergillus niger of a series of anilide derivatives have been modeled using augmented multivariate image analysis applied to quantitative structure-activity relationship (aug-MIA-QSAR). This QSAR approach is based on 2D molecular shape, as well as atomic sizes and colors to encode chemical, physical and biological properties. Predictive models with r(2) from 0.65 to 0.83 were used to estimate the antimicrobial activities of novel anilide analogs, which were built from the combination of substructures of the most active antimicrobial compounds along the series. Given the synergistic effect of different substituents to provide new molecules, promising compounds were proposed, highlighting a considerable multi-antimicrobial activity.
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...
Antifungal Agents
Gene Regulation in Microbial Communities: Quorum Sensing
Antibiotic Selection
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...
Aryldiazonium Salts to Azo Dyes: Diazo Coupling
