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., DİNGİŞ BİRGÜL S. İ., Kaya K., AKDEMİR A., GÜZEL AKDEMİR Ö.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1277, 2023 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1277
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.molstruc.2022.134818
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Bezmiâlem Vakıf Üniversitesi Adresli: Evet

Özet

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 tuber-culosis strains which make its eradication a continuous challenge. To explore novel and effective antimy-cobacterial 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 mu g/mL. Reverse ensemble docking against nine putative targets with fifteen different crystal struc-tures 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 tar-gets for compound 6g.(c) 2022 Elsevier B.V. All rights reserved.