Molecular docking and antioxidant activity studies of imidodithiocarbonate derivatives containing pyrimidine


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KORKUSUZ E., SERT Y., KILIÇKAYA SELVİ E., Aydin H., KOCA İ., YILDIRIM İ.

ORGANIC COMMUNICATIONS, vol.16, no.1, pp.1-10, 2023 (ESCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 16 Issue: 1
  • Publication Date: 2023
  • Doi Number: 10.25135/acg.oc.143.2212.2658
  • Journal Name: ORGANIC COMMUNICATIONS
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus, Academic Search Premier, TR DİZİN (ULAKBİM)
  • Page Numbers: pp.1-10
  • Keywords: Pyrimidine, imidodithiocarbonate, molecular docking, antioxidant activity, FRONTIER ORBITALS, OXALYL COMPOUNDS
  • Kayseri University Affiliated: Yes

Abstract

Imidodithiocarbonate derivatives containing pyrimidine ring, potentially functional molecules were synthesized and characterized. FTIR, 1H NMR and 13C NMR spectroscopy and elemental analysis methods were used for characterization. The obtained compounds were screened for their antioxidant capacity using DPPH (1,1diphenyl-2-picrylhydraziyl) free radical-scaving and ABTS (2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonicacid) assays. The possible interactions between the molecular docking calculations of the synthesized imidodithiocarbonate derivatives and their binding potentials to the active sites of target enzymes.