A Double-Activity (Green Algae Toxicity and Bacterial Genotoxicity) 3D-QSAR Model Based on the Comprehensive Index Method and Its Application in Fluoroquinolones’ Modification
Bibliographic Data
| ID | 15500352 |
|---|---|
| Authors | Luze Yang (0000-0003-2060-7830, Jilin University), Lu-ze Yang (Jilin University), Miao Liu (0000-0002-1765-1411, Jilin University, corresponding author) |
| Year | 2020 |
| Volume | 17 |
| Issue | 3 |
| Pages | 942-942 |
| Publication date | 2020-02-03 |
| 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/ijerph17030942 |
| PMID | 32028728 |
| OpenAlex | W3003202556 |
| Language | EN |
| Citations received | 4 |
| References cited | 30 |
The comparative molecular similarity index analysis (CoMSIA) model of double-activity quinolones targeting green algae toxicity and bacterial genotoxicity (8:2) was constructed in this paper on the basis of the comprehensive index method. The contour maps of the model were analyzed for molecular modifications with high toxicities. In the CoMSIA model, the optimum number of components n was 7, the cross-validated q 2 value was 0.58 (>0.5), the standard deviation standard error of estimate (SEE) was 0.02 ( F was 1265.33, and the non-cross-validated R 2 value was 1 (>0.9), indicating that the model had a good fit and predicting ability. The scrambling stability test parameters Q 2 , cross-validated standard error of prediction (cSDEP), and d q 2 /d r 2 yy were 0.54, 0.25, and 0.8 ( r 2 pred was 0.73 (>0.6), and standard error of prediction (SEP) was 0.17, indicating that the model had a good external prediction ability. The contribution rates of the steric fields, electrostatic fields, hydrophobic fields, hydrogen bond donor, and acceptor fields were 10.9%, 19.8%, 32.7%, 13.8%, and 22.8%, respectively. Large volume groups were selected for modification of ciprofloxacin (CIP), and the derivatives with increased double-activity characterization values were screened; the increase ratio ranged from 12.31-19.09%. The frequency of derivatives were positive and total energy, bioaccumulation, and environmental persistence was reduced, indicating that the CIP derivatives had good environmental stability and friendliness. Predicted values and CoMSIA model constructed of single activities showed that the CoMSIA model of double activities had accuracy and reliability. In addition, the total scores of the derivatives docking with the D1 protein, ferredoxin-NADP (H) reductases (FNRs), and DNA gyrase increased, indicating that derivatives can be toxic to green algae by affecting the photosynthesis of green algae. The mechanism behind the bactericidal effect was also explained from a molecular perspective
Algae · Bioaccumulation · Biology · Botany · Genotoxicity · Green algae · Quantitative structure–activity relationship · Standard error · Statistics · Stereochemistry · Toxicity · Chemistry · Chemistry and Chemical Engineering · Computational Drug Discovery Methods · Mathematics · Pharmaceutical and Antibiotic Environmental Impacts · Environmental Chemistry · Organic Chemistry
Environmentally Friendly Fluoroquinolone Derivatives with Lower Plasma Protein Binding Rate Designed Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation
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
Strategies to Control Human Health Risks Arising from Antibiotics in the Environment
| Citations per year | 0.67 |
|---|---|
| Citation span | 2020 - 2022 (3) |
| Highly cited | No |