Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1335, 2025 (SCI-Expanded)
In a sustained search for novel drug candidates with multifunctional therapeutic potential, a serie of novel thiohydantoins was designed and synthesized through an alkylation reaction. The series of synthesized compounds (AM0–3) was confirmed through X-ray diffraction studies, as well as by standard spectroscopic methods (1H and 13C NMR, IR), and high-resolution mass spectrometry. The obtained heterocycles were evaluated for their antibacterial, antidiabetic and antioxidant activities both in vitro and in vivo. In vitro antibacterial screening revealed that derivatives AM0, AM1, and AM2 exhibit inhibition comparable to that of Chloramphenicol against the three strains: Rhodococcus equi, Rhodococcus sp. GK1, and Rhodococcus sp. GK3. However, compound AM3 shows superior inhibition compared to the reference, with an inhibition zone diameter of 24.00 mm, compared to 21.75 mm for Chloramphenicol. Compound AM3 exhibits the highest α-amylase inhibitory activity, with an IC50 of 22.09 µM, which is significantly lower than that of acarbose (IC50=124.32 µM). Similarly, compound AM2 shows greater α-amylase inhibitory activity compared to the reference, with an IC50 of 46.97 µM. In antioxidant tests (DPPH, ABTS, and FRAP), AM3 demonstrates superior properties compared to ascorbic acid, the reference drug. Additionally, toxicity studies revealed that compounds AM2 and AM3 are non-toxic at a dose of 2 g/kg body weight. Furthermore, the compounds AM0-AM3 were analyzed using Gaussian calculations at the B3LYP, HF, and M062X level on the 6–31++g(d,p) basis set. Computational molecular docking was conducted on α-amylase proteins (PDB IDs: 3BAJ and 4LHM), and ADME/T calculations were carried out to study the impact and reactions of these chemicals on human metabolism.