Exploring Triazole-Connected\nSteroid-Pyrimidine Hybrids:\nSynthesis, Spectroscopic Characterization, and Biological Assessment

Molecules originating from natural sources are physicochemically\nand biologically diverse. The conjugation of two active biomolecules\nhas become the foundation for medical and pharmaceutical sciences.\nAn effective synthesis of 11 new steroid-pyrimidine conjugates containing\n1,2,3-triazole rings was carried out. The group of 3α–OH\nbile acids (lithocholic, deoxycholic, cholic) and 3β–OH\nsterols (cholesterol, cholestanol) were respectively modified to azidoacetates.\n2-thiouracil was converted into N(1)S and N(3)S dipropargyl derivatives.\nAzide–alkyne cycloaddition in the presence of copper(I) of\nthe obtained compounds led to the preparation of 1,2,3-triazole derivatives.\nBased on a series of spectroscopic (<sup>1</sup>H NMR, <sup>13</sup>C NMR, Fourier-transform infrared (FT-IR)), spectrometric analyses\n(Electrospray ionization-mass spectrometry (ESI-MS), electron impact-mass\nspectrometry (EI-MS)), and semiempirical calculations, the structures\nof all compounds were confirmed. <i>In silico</i> biological\ntests and molecular docking (for domain 1KZN, 2H94, 5V5Z, 1EZF, 2Q85) were performed for selected compounds.\nThe tests performed indicate the theoretical antimicrobial potential\nof the obtained ligands.