Synthesis, Hemolytic\nActivity, and In Silico Studies\nof New Bile Acid Dimers Connected with a 1,2,3-Triazole Ring

The synthesis of\nbile acid conjugates plays a significant\nrole\nin pharmacology and organic chemistry. These complex compounds are\nwidely studied due to their potential therapeutic applications (e.g.,\ndrug carriers or antibacterial agents) and their impact on interactions\nwith biological target systems. It is important to determine the biological\nactivity of the obtained conjugates with potential pharmacological\napplications. The research aimed to synthesize acyl conjugates of\nbile acids, determine the influence of acyl groups on potential antibacterial\nactivity and evaluate the impact of conjugation on hemolytic activity.\nNew acetyl bile acid acetyl dimers were synthesized using the “Click\nChemistry” reaction, aiming to investigate their hemolytic\nand antibacterial activity. The structures of all compounds were confirmed\nthrough spectral analysis techniques, including <sup>1</sup>H and <sup>13</sup>C nuclear magnetic resonance (NMR), Fourier-transform infrared\nspectroscopy (FT-IR), and electrospray ionization-mass spectrometry\n(ESI-MS). The PM5 semiempirical method was also used to estimate the\nheat of formation of individual conjugates, and the prediction of\nactivity spectra for substances (PASS) technique was used to determine\nthe pharmacokinetic potential of compounds. Docking studies indicate\nthat obtained conjugates have the potential ability to inhibit the\nbiosynthesis of Lipid II and block DNA gyrase. These compounds can\ntherefore be treated as potential candidates for antibacterial compounds.\nResearch findings suggest that conjugating bile acids and their derivatives\nthrough 1,2,3-triazole ring, results in final products with reduced\nhemolytic activity.