ArticleRoyal Society open science2023
Quantum chemical investigation of predominant conformation of the antibiotic azithromycin in water and DMSO solutions: thermodynamic and NMR analysis.
Article in Royal Society open science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
4 citing papers in PubMed, 4 citations in OpenAlex.
- Computational Study on Potentially Active Antibacterial Compounds in Secondary Metabolites of Extremophilic Microorganisms.ChemistryOpen · 2026Article
- NMR and DFT Studies on Solvation Phenomena in Bioorganic Molecules, Natural Products and Model Compounds: Current and Future Perspectives for Atomic-Level Structures and Mechanistic Catalytic Reactions.Molecules (Basel, Switzerland) · 2026Article
- Modeling Solvent Effects in Quantum Chemical Calculation of Relative Energies and NMR Chemical Shifts for Azithromycin.The journal of physical chemistry. A · 2025Article
- Quantum chemical investigation of predominant conformation of the antibiotic azithromycin in water and DMSO solutions: thermodynamic and NMR analysis.Royal Society open science · 2023Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Azithromycin (AZM) is a macrolide-type antibiotic used to prevent and treat serious infections (mycobacteria or MAC) that significantly inhibit bacterial growth. Knowledge of the predominant conformation in solution is of fundamental importance for advancing our understanding of the intermolecular interactions of AZM with biological targets. We report an extensive density functional theory (DFT) study of plausible AZM structures in solution considering implicit and explicit solvent effects. The best match between the experimental and theoretical nuclear magnetic resonance (NMR) profiles was used to assign the preferred conformer in solution, which was supported by the thermodynamic analysis. Among the 15 distinct AZM structures, conformer
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Registered trials
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