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

•Synthesis of novel purine derivatives of sulfonamides.•Characterization of synthesized compounds by spectroscopic methods.•Molecular modeling of the compounds against (EGFR) proteins.•ADME/T analysis of compounds. 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, 1H NMR, 13C 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 Schrödinger. 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. [Display omitted]