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Design of (quinolin-4-ylthio)carboxylic acids as new Escherichia coli DNA gyrase B inhibitors: machine learning studies, molecular docking, synthesis and biological testing

Larysa Metelytsia, Diana Hodyna, Inga Dobrodub, Ivan Semenyuta, Mikhail Zavhorodnii, Volodymyr Blagodatny, Vasyl Kovalishyn, Oleksandr Brazhko

2020Computational Biology and Chemistry27 citationsDOI

Topics & Concepts

Escherichia coliDNA gyraseDocking (animal)Virtual screeningPubChemIn silicoQuantitative structure–activity relationshipComputational biologyCombinatorial chemistryBiochemistryAntibacterial activityMechanism of actionChemistryBiologyDrug discoveryStereochemistryBacteriaIn vitroGeneticsGeneNursingMedicineAntibiotic Resistance in BacteriaCancer therapeutics and mechanismsComputational Drug Discovery Methods
Design of (quinolin-4-ylthio)carboxylic acids as new Escherichia coli DNA gyrase B inhibitors: machine learning studies, molecular docking, synthesis and biological testing | Litcius