Molecular docking studies on fluoro-substituted chalcones as potential DprE1 enzyme inhibitors

Yalcin G., BURMAOĞLU S., Yildiz I., Algul O.

JOURNAL OF MOLECULAR STRUCTURE, vol.1164, pp.50-56, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1164
  • Publication Date: 2018
  • Doi Number: 10.1016/j.molstruc.2018.02.087
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.50-56
  • Keywords: Chalcone, DprE1, Molecular docking, Antitubercular activity, MYCOBACTERIUM-TUBERCULOSIS, ANTIMYCOBACTERIAL ACTIVITY
  • Recep Tayyip Erdoğan University Affiliated: Yes


In this study, docking studies were performed on a series of fluoro-substituted chalcones (E1-E7, Z1-Z7, H1-H7) with DprEl enzyme inhibition activities. The results showed that both the positions of the substituents and the type of chalcones seemed to be critical for their inhibition against DprEl. Chalcone derivatives exhibited binding affinity values of < -8.0 kcal/mol. The compounds E6, E7, and Z7 having a double bond in the linker group were effective inhibitors and it were found that this structural motif had an influence on the binding profile of molecules. The best docking results were detected for Z7, which is the cis-isomer of E7 from the E group. The SAR results of the novel DprEl inhibitors were revealed in this study and the inhibitors were predicted to have excellent potencies from the developed models. The results could greatly contribute toward designing potential new DprEl inhibitors with better activities. (C) 2018 Elsevier B.V. All rights reserved.