Fuzzy Comprehensive Evaluation Assistant 3D-QSAR of Environmentally Friendly FQs to Reduce ADRs

Zhixing Ren, Yingwei Wang, Haihong Xu, Yufei Li and Song Han
Additional contact information
Zhixing Ren: College of Forestry, Northeast Forestry University, No. 26 Hexing Road, Harbin 150040, China
Yingwei Wang: College of Forestry, Northeast Forestry University, No. 26 Hexing Road, Harbin 150040, China
Haihong Xu: Appraisal Center for Environmental & Engineering Ministry of Ecology and Environment, No. 28 Beiyuan Road, Beijing 100012, China
Yufei Li: College of Forestry, Northeast Forestry University, No. 26 Hexing Road, Harbin 150040, China
Song Han: College of Forestry, Northeast Forestry University, No. 26 Hexing Road, Harbin 150040, China

IJERPH, 2019, vol. 16, issue 17, 1-20

Abstract: 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.

Keywords: ADRs; fuzzy comprehensive evaluation; 3D-QSAR method (search for similar items in EconPapers)
JEL-codes: I I1 I3 Q Q5 (search for similar items in EconPapers)
Date: 2019
References: View complete reference list from CitEc
Citations: View citations in EconPapers (6)

Downloads: (external link)
https://www.mdpi.com/1660-4601/16/17/3161/pdf (application/pdf)
https://www.mdpi.com/1660-4601/16/17/3161/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jijerp:v:16:y:2019:i:17:p:3161-:d:262289

Access Statistics for this article

IJERPH is currently edited by Ms. Jenna Liu

More articles in IJERPH from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().