Biochemical properties of Schiff bases derived from FDA-approved sulfa drugs: Synthesis, ADME/molecular docking studies, and anticancer activity

Alyar S., Alyar H., ÖZDEMİR ÖZMEN Ü., Aktaş O., ERDEM K.

Journal of Molecular Structure, vol.1293, 2023 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 1293
  • Publication Date: 2023
  • Doi Number: 10.1016/j.molstruc.2023.136167
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Keywords: ADME, Anticancer activity, DFT, Molecular docking, Sulfa drugs
  • Hacettepe University Affiliated: Yes


New Schiff bases derived from FDA-approved sulfa drugs (L1-L4) were synthesized successfully and analytical methods such as elemental composition, 1H NMR, 13C NMR, FT-IR, and LC-MS were used to determine their structural characterizations. In the second step, the anticancer activities of the resulting ligands were examined in detail. To this aim, the anticancer properties of synthetic ligands were assessed against three human cancer (Huh7, human liver; MCF7, breast, and HCT116, colon carcinoma) cell lines. According to the obtained cytotoxicity results, the compound abbreviated as L1 exhibited the highest anticancer activity in MCF7 (mammary) and HCT116 (colon) cell lines. In the subsequent stage, the synthesized compounds' in silico ADME characteristics, which are critical in the formulation and prediction of therapeutic molecules, were estimated utilizing web-based platforms. Finally, the interactions between produced sulfa compounds and the MDM2 protein (4JSC) were also determined using the molecular docking technique, and these corresponding studies revealed that investigated sulfa compounds are promising anticancer medicine candidates.