Person: DİNGİŞ BİRGÜL, SERAP İPEK
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Publication Metadata only Molecular modeling studies on dithiocarbamates and dithiocarbonates containing 6-nitrosaccharin scaffold as antitubercular agents(2022-03-12T00:00:00Z) Dingiş Birgül, Serap İpek; Trawally, Muhammed; Demir Yazıcı, Kübra; Akdemir, Atilla; Güzel Akdemir, Özlen; DİNGİŞ BİRGÜL, SERAP İPEK; AKDEMİR, ATİLLAPublication Metadata only Dithiocarbamates and dithiocarbonates containing 6-nitrosaccharin scaffold: Synthesis, antimycobacterial activity and in silico target prediction using ensemble docking-based reverse virtual screening(2022-12-01) Trawally M.; Demir Yazıcı K.; Dingiş Birgül S. İ.; Kaya K.; Akdemir A.; Güzel Akdemir Ö.; DİNGİŞ BİRGÜL, SERAP İPEK; AKDEMİR, ATİLLAPublication Metadata only Mandelic acid-based spirothiazolidinones targeting M. tuberculosis: Synthesis, in vitro and in silico investigations(2022-04-01T00:00:00Z) Trawally, Muhammed; DEMİR YAZICI, Kübra; DİNGİŞ BİRGÜL, SERAP İPEK; Kaya, Kerem; AKDEMİR, ATİLLA; GÜZEL AKDEMİR, Özlen; DİNGİŞ BİRGÜL, SERAP İPEK; AKDEMİR, ATİLLA© 2022A series of new spirothiazolidinone derivatives with a mandelic acid moiety were synthesized and subsequently tested in growth inhibition assays against Mycobacterium tuberculosis strain H37Rv. Compound 16 displayed the highest inhibition value of 98% at lower than 6.25 µg/mL concentration. A single crystal X-ray analysis was conducted on this compound to confirm the structure and determine its absolute configuration. Afterwards, reverse docking and molecular dynamics simulations of this specific stereoisomer were performed against a selection of 10 putative targets of M. tuberculosis to suggest possible mechanisms of action. Our results suggest HadAB, Pks13, DprE1, FadD32 and InhA as possible target proteins for the observed antimycobacterial activity of compound 16.