Dithiocarbamates and dithiocarbonates containing 6-nitrosaccharin scaffold: Synthesis, antimycobacterial activity and in silico target prediction using ensemble docking-based reverse virtual screening

Trawally M., DEMİR YAZICI K., İpek Dingiş-Birgül S., Kaya K., AKDEMİR A., GÜZEL AKDEMİR Ö.

Journal of Molecular Structure, vol.1277, 2023 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 1277
  • Publication Date: 2023
  • Doi Number: 10.1016/j.molstruc.2022.134818
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Keywords: Antimycobacterial, Dithiocarbamate, Dithiocarbonate, Ensemble docking, Nitrosaccharin, Reverse docking
  • Istanbul Technical University Affiliated: Yes


© 2022 Elsevier B.V.Tuberculosis is a curable disease that costs the lives of 1.5 million people per year. It continues to pose a threat to global public health owing to the prevalence of multi-drug resistant (MDR) Mycobacterium tuberculosis strains which make its eradication a continuous challenge. To explore novel and effective antimycobacterial agents, a series of dithiocarbamates/dithiocarbonate-nitrosaccharin hybrids were prepared, characterized by spectral analyses, and assessed for their antimycobacterial activity against M.tuberculosis strain H37Rv. Some compounds showed activity with a minimum inhibitory concentration (MIC) of 0.45–6.09 µg/mL. Reverse ensemble docking against nine putative targets with fifteen different crystal structures was conducted to understand the mechanism of action of the most potent compound 6g. The in silico studies suggested enoyl ACP-reductase (InhA) and polyketide synthase 13 (Pks13) as possible targets for compound 6g.