Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1354, 2026 (SCI-Expanded, Scopus)
The need for new bioactive compounds is becoming increasingly vital due to climate change and antibiotic resistance. The focus of this study was the synthesis and characterization of imidazopyridine derivatives with substitutions at the 3-position and characterization of structures was determined using spectroscopic methods NMR, LC-MS, and FT-IR). The structures were in accordance with the predicted above molecular structures. Quantum chemical calculations based on density functional theory (DFT) in gas and methanol phase were also performed to gain insight into the electronic behavioral patterns and additional structures of the mentioned molecules in order to acquire results on the stability and reactivity and being able to assess the energy of their optimized structure to avoid this type of consideration tool for the foregoing purposes. Among the synthesized compounds HA05 appeared to be the most stable. Molecular docking studies were also performed with hepatitis B virus protein data bank PDB with codes 1WZ4 and 3MS6 performed similar as with pharmacophore models provided indication of possible antiviral activity with HA05 having good binding affinities (–4.38 and –6.47). Moreover, ADME/T (absorption, distribution, metabolism, excretion, and toxicity) predictions provided some favorable pharmacokinetic/hazards profiles compared to approve drugs. While these results are promising, it will be important to perform additional experiment to confirm biological activity.