Investigation of Molecular Docking Studies and Biological Activities of Three Macrocyclic Schiff Base Complexes
نویسندگان
1 Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran
2 Department of Plant and Animal Biology, Faculty of Biological Science and Technology, University Of Isfahan, Isfahan, Iran
3 Department of Chemistry, Faculty of Science, Zabol University, Zabol, 98615, Iran
4 Faculty of Chemistry, Bu-Ali Sina University, Hamedan 65174, Iran
5 Department of Chemistry Education, Farhangian University, P.O. Box 14665-889, Tehran, Iran
doi
10.22036/j10.22036.2025.513549.1185چکیده
From condensation of diethylenetriamine and N, N’-bis(5-formylpyrrol-2-ylmethyl) homopiperazine a novel macrocyclic Schiff base ligand (L1) was obtained. We aimed at synthesizing the metal complexes using the reaction of the ligand with Zn(ClO4)2.6H2O, Cd(ClO4)2.6H2O and, Mn(ClO4)2.6H2O in methanol. Moreover, conductivity measurements, ESI-MS, IR, 1H and 13C NMR spectra were used to characterize all products. The synthesized complexes showed strong antioxidant activity (L1 (IC50; 0.19 mg mL-1), CdL1 (IC50; 0.19 mg mL-1),) ZnL1 (IC50; 0.39 mg mL-1), and MnL1 (IC50; 0.74 mg mL-1), DPPH assay), with L1 and CdL1 being the most potent. Antibacterial tests (agar diffusion method) demonstrated moderate to good activity, particularly by L1, with inhibition zones up to 36 mm against Gram-negative and Gram-positive bacteria. Moreover, molecular docking was used in order to examine the biological assessment of complexes. The study of the biological properties of compounds through molecular docking and laboratory has almost the same results.
