Akademik Veri Yönetim Sistemi
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, cilt.23, sa.5, 2026 (SCI-Expanded, Scopus)
A new hybrid compound containing 1,2,4-triazole ring and thiophene-2-carboxamide moieties was synthesized and evaluated for biological activity. The structure of this compound was determined using single-crystal diffraction (XRD), IR, 13C and 1H -NMR spectral data. In the present study, in silico studies including DFT (Density Functional Theory) calculations, molecular docking studies and MD (Molecular Dynamics) simulations were also performed to investigate the synthesized compound computationally. In the computational part of the study, conformational analysis, geometry optimization, molecular electrostatic potential map calculation, 1H and 13C NMR spectral analyses were carried out. Molecular docking studies were carried out to investigate the interactions between the synthesized compound and some selected target biomolecules related to the microorganisms tested in the biological activity experiments. MD simulations were also carried out in the present study to investigate whether the ligand-receptor complexes obtained from molecular docking studies can form stable structures. Additionally, the in vitro antimicrobial activity of synthesised compounds was evaluated against various bacterial and fungal species using the microdilution method (MIC) The results revealed that the most potent compound, II, demonstrated superior antimicrobial activity against S. aureus, E. faecalis, and P. aeruginosa compared to the reference antibiotics Amoxicillin and Tetracycline. Therefore, this compound can be considered as bioactive agents for pharmacological and medical applications.