title: Design and development of some thiazole-based flavanoids as novel antibacterial against pathogens causing surgical site infection for possible benefit in bone trauma via inhibition of DNA gyrase.
abstract: In this study, a novel class of hybrid thiazole-based flavanoid derivatives were synthesized and characterized by FT-IR,1H-NMR,13C-NMR, mass and elemental analysis. These derivatives were evaluated for antibacterial activity for possible benefit in bone trauma via inhibition of DNA gyrase enzyme. Results suggested that compounds 9n, 9o, and 9p showed considerable inhibition of DNA gyrase with considerable activity against tested forty strains of Staphylococcus aureus clinical isolates. Moreover, compound 9n showed hydrogen bonding with LYS460 along with low binding free energy of -4.36 kcal/mol against DNA gyrase enzyme. The hemolytic activity of the potent compounds showed mild to no activity together with excellent pharmacokinetics, suggesting to have a potential for the development of designed compounds as novel antibacterial agents.
authors.affiliation: Department of Traumatic Orthopedics, Dongying People's Hospital, Dongying, Shandong, China.
authors.forename: Gang
authors.identifier: http://orcid.org/0000-0003-2624-3003
authors.initials: G
authors.lastname: Zhao
authors.affiliation: Department of Hand and Foot Surgery, Dongying People's Hospital, Dongying, Shandong, China.
authors.forename: Dengzhe
authors.initials: D
authors.lastname: Lan
authors.affiliation: Department of Spinal Surgery, Dongying People's Hospital, Dongying, Shandong, China.
authors.forename: Guobao
authors.initials: G
authors.lastname: Qi
mesh_terms: D000818:Animals; D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology*; D027081:DNA Gyrase / Q000378:metabolism; D015195:Drug Design; D005419:Flavonoids / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D008297:Male; D062105:Molecular Docking Simulation; D017207:Rats, Sprague-Dawley; D013203:Staphylococcal Infections / Q000188:drug therapy; D013211:Staphylococcus aureus / Q000187:drug effects / Q000201:enzymology; D013530:Surgical Wound Infection / Q000188:drug therapy*; D013844:Thiazoles / Q000737:chemistry* / Q000494:pharmacology*; D059005:Topoisomerase II Inhibitors / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000900:Anti-Bacterial Agents; D005419:Flavonoids; D013844:Thiazoles; D059005:Topoisomerase II Inhibitors; D027081:DNA Gyrase
keywords: DNA gyrase; antibacterial activity; docking; flavanoid; thiazole