Fuzzy Comprehensive Evaluation Assistant 3D-QSAR of Environmentally Friendly FQs to Reduce ADRs
Bibliographic Data
| ID | 15501912 |
|---|---|
| Authors | Zhixing Ren (0000-0002-7347-7032, Northeast Forestry University), Yingwei Wang (0000-0002-6610-8749, Northeast Forestry University, corresponding author), Haihong Xu (Ministry of Ecology and Environment), Yufei Li (0000-0003-2783-6468, Northeast Forestry University), Song Han (0000-0001-7758-3679, Northeast Forestry University) |
| Year | 2019 |
| Volume | 16 |
| Issue | 17 |
| Pages | 3161-3161 |
| Publication date | 2019-08-29 |
| Open Access | Yes |
| Type | ARTICLE |
| Venue | International Journal of Environmental Research and Public Health (JOURNAL) |
| Journal identifiers | ISSN: 1661-7827 • E-ISSN: 1660-4601 |
| Publisher | Multidisciplinary Digital Publishing Institute (PUBLISHER • CH) |
| DOI | 10.3390/ijerph16173161 |
| PMID | 31470687 |
| OpenAlex | W2970872815 |
| Language | EN |
| Citations received | 5 |
| References cited | 22 |
Most studies on adverse drug reactions (ADRs) of fluoroquinolones (FQs) have focused on the mechanisms of single ADRs, and no quantitative structure-activity relationship (QSAR) method studies have been carried out that combine several ADRs of FQs. In this study, an improved three-dimensional (3D) QSAR method was established using fuzzy comprehensive evaluation. This method could simultaneously consider three common ADRs of FQs using molecular parameters. The improved method could comprehensively predict three ADRs of FQs and provide direction for the development of new drugs with lower ADRs than the originals. According to the improved method, 48 derivatives with lower ADRs (decreased by 4.86% to 50.92%) were designed from pazufloxacin. Three derivatives with a higher genotoxicity, higher photodegradation, and lower bioconcentration than pazufloxacin were selected using the constructed QSAR methods of the FQs. Finally, three traditional 3D-QSAR methods of single ADR were constructed to validate the improved method. The improved method was reasonable, with a relative error range of 0.96% to 4.30%. This study provides valuable reference data and will be useful for the development of strategies to produce new drugs with few ADRs. In the absence of complementary biological studies of these adverse drug reactions, the results reported here may be quite divergent from those found in humans or experimental animals in vivo. One major reason for this is that many adverse drug reactions are dependent upon enzyme-catalyzed metabolic activation (toxication) or on non-enzymatic conversion to toxic products and are not due to the parent drug moiety
Combinatorial chemistry · Drug · Drug reaction · Quantitative structure–activity relationship · Stereochemistry · Analytical Chemistry and Chromatography · Antibiotics Pharmacokinetics and Efficacy · Cancer therapeutics and mechanisms · Chemistry · Medicine · Pharmacology
A Double-Activity (Green Algae Toxicity and Bacterial Genotoxicity) 3D-QSAR Model Based on the Comprehensive Index Method and Its Application in Fluoroquinolones’ Modification
Environmentally Friendly Fluoroquinolone Derivatives with Lower Plasma Protein Binding Rate Designed Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation
Bio-Enhanced Degradation Strategies for Fluoroquinolones in the Sewage Sludge Composting Stage
Toxicity Rank Order (TRO) As a New Approach for Toxicity Prediction by QSAR Models
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
| Citations per year | 0.83 |
|---|---|
| Citation span | 2020 - 2022 (3) |
| Highly cited | No |