ArticleEnvironmental science and pollution research international2019
Combined HQSAR method and molecular docking study on genotoxicity mechanism of quinolones with higher genotoxicity.
Article in Environmental science and pollution research international, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 34 citations in OpenAlex.
- [Hologram quantitative structure-activity relationship on the gas chromatographic retention index of plant essential oil constituents].Se pu = Chinese journal of chromatography · 2024Article
- Exploring the Potential Hormonal Effects of Tire Polymers (TPs) on Different Species Based on a Theoretical Computational Approach.Polymers · 2023Article
- Overview of Side-Effects of Antibacterial Fluoroquinolones: New Drugs versus Old Drugs, a Step Forward in the Safety Profile?Pharmaceutics · 2023Review
- Bio-Enhanced Degradation Strategies for Fluoroquinolones in the Sewage Sludge Composting Stage: Molecular Modification and Resistance Gene Regulation.International journal of environmental research and public health · 2022Article
- Strategies to Control Human Health Risks Arising from Antibiotics in the Environment: Molecular Modification of QNs for Enhanced Plant-Microbial Synergistic Degradation.International journal of environmental research and public health · 2021Article
- Structural modification of 4, 5-dihydro-[1, 2, 4] triazolo [4, 3-f] pteridine derivatives as BRD4 inhibitors using 2D/3D-QSAR and molecular docking analysis.Molecular diversity · 2021Article
- Application of a 2D-QSAR with a sine normalization method for the biodegradation of fluoroquinolones to poison cyanobacteria.Environmental science and pollution research international · 2021Article
- Environmentally Friendly Quinolones Design for a Two-Way Choice between Biotoxicity and Genotoxicity through Double-Activity 3D-QSAR Model Coupled with the Variation Weighting Method.International journal of environmental research and public health · 2020Article
- Environmentally Friendly Fluoroquinolone Derivatives with Lower Plasma Protein Binding Rate Designed Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation.International journal of environmental research and public health · 2020Article
- Enhanced Biodegradation of Phthalic Acid Esters' Derivatives by Plasticizer-Degrading Bacteria (International journal of environmental research and public health · 2020Article
- Integration of Fuzzy Matter-Element Method and 3D-QSAR Model for Generation of Environmentally Friendly Quinolone Derivatives.International journal of environmental research and public health · 2020Article
- A Double-Activity (Green Algae Toxicity and Bacterial Genotoxicity) 3D-QSAR Model Based on the Comprehensive Index Method and Its Application in Fluoroquinolones' Modification.International journal of environmental research and public health · 2020Article
- Combined 2D-QSAR, Principal Component Analysis and Sensitivity Analysis Studies on Fluoroquinolones' Genotoxicity.International journal of environmental research and public health · 2019Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Using the hologram quantitative structure-activity relationship (HQSAR) method, a quantitative model of the structure-activity relationship between the genotoxicity of quinolones towards gram-negative bacteria and structure of quinolones is constructed. A series of novel quinolones are designed, and 4 environmentally friendly quinolone derivatives are finally selected, because of their enhanced genotoxicity towards gram-negative/positive bacteria, decreased bioconcentration and increased photodegradability and biodegradability. The mechanisms underlying the genotoxicity of quinolones and its derivatives are analysed based on amino acid residues and molecular interactions. Three hydrophilic amino acids [arginine (ARG), asparagine (ASN) and aspartic acid (ASP)] play important roles in the antibacterial effects of quinolones. The introduction of highly hydrophilic groups into the C-7 position of amifloxacin (AMI) not only improved the stability of the AMI derivative-topoisomerase IV-DNA complex but also improved the antibacterial activities of AMI derivatives.
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