Publication: Mandelic acid-based spirothiazolidinones targeting M. tuberculosis: Synthesis, in vitro and in silico investigations
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2022-04-01T00:00:00Z
Authors
Trawally, Muhammed
DEMİR YAZICI, Kübra
DİNGİŞ BİRGÜL, SERAP İPEK
Kaya, Kerem
AKDEMİR, ATİLLA
GÜZEL AKDEMİR, Özlen
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Abstract
© 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.
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Trawally M., DEMİR YAZICI K., DİNGİŞ BİRGÜL S. İ. , Kaya K., AKDEMİR A., GÜZEL AKDEMİR Ö., -Mandelic acid-based spirothiazolidinones targeting M. tuberculosis: Synthesis, in vitro and in silico investigations-, Bioorganic Chemistry, cilt.121, 2022