Designing and screening of fluoroquinolone substitutes using combined <i>in silico</i> approaches: biological metabolism–bioconcentration bilateral selection and their mechanism analyses
Qikun Pu, Zhenzhen Han, Xinao Li, Qing Li, Yu Li
Abstract
The study was aimed to design FQ substitutes, improve the bio-metabolism and bio-concentration ability of FQs drugs from the perspective of source control, and provide theoretical support for alleviating the potential environmental risks of FQs.
Topics & Concepts
BioconcentrationIn silicoSelection (genetic algorithm)Mechanism (biology)Biochemical engineeringChemistryComputational biologyEnvironmental chemistryComputer scienceBiologyBiochemistryBioaccumulationEngineeringMachine learningGenePhilosophyEpistemologyAnalytical chemistry methods developmentPharmaceutical and Antibiotic Environmental ImpactsAntibiotics Pharmacokinetics and Efficacy