<p>Synthesis, characterization, molecular modeling against EGFR target and ADME/T analysis of novel purine derivatives of sulfonamides</p>

Bhat M. A. A., TÜZÜN B., Alsaif N. A. A., Khan A. A. M., Naglah A. M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1257, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1257
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.molstruc.2022.132600
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: Purine, Sulfonamide, DFT, Molecular docking, ADME/T, ANTICANCER ACTIVITY, NUCLEOSIDE, ANALOGS, DESIGN, SULFINOSINE, PYRIMIDINE, INHIBITORS, INSIGHTS, MICE
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

A novel series of purine derivatives containing sulfonamide moiety were synthesized in good yield by the single-step reaction method. The purity of compounds was determined by thin layer chromatography. All the compounds were characterized and confirmed by FT-IR, 1 H NMR, 13 C NMR, GC/MS, and CHN elemental analysis. The chemical activities of the molecules at the B3LYP, HF, M062X level 3-21 g, 6-31 g, and SDD basis were set with the Gaussian package program. The biological activities of the molecules against the epidermal growth factor receptor (EGFR) proteins (PDB ID: 1M17 and 2ITN) were compared with the Maestro Molecular modeling platform by Schrodinger. We concluded that the compound PS-2 had the highest value in all basis sets, according to the numerical value of the HOMO parameter. The interactions of compound PS-2 with Epidermal Growth Factor Receptor ID: 1M17 and ID: 2ITN proteins, presented the highest activity. Finally, ADME/T analysis was performed to examine the drug properties of the molecules. (C)& nbsp;2022 Elsevier B.V. All rights reserved.