An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties of 5-chloro-1H-benzimidazole and its newly synthesized silver(I) complex

Kucuk C., Celik S., YURDAKUL Ş., Coteli E.

Applied Organometallic Chemistry, cilt.38, sa.6, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 38 Sayı: 6
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1002/aoc.7499
  • Dergi Adı: Applied Organometallic Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, BIOSIS, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Metadex, DIALNET, Civil Engineering Abstracts
  • Anahtar Kelimeler: 5-chloro-1H-benzimidazole, ADME, antidiabetic, antioxidant, DFT, molecular docking
  • Gazi Üniversitesi Adresli: Evet

Özet

In this research, a new Ag(I) complex, namely, [Ag(5-chloro-1H-benzimidazole)2(NO3)], has been synthesized using the benzimidazole-based ligand 5-chloro-1H-benzimidazole (5ClBZ). Ag(I) complexes were characterized by elemental analysis, UV-Vis, FT-IR, and 1H NMR spectroscopy, and DFT analysis was used. The free ligand and its Ag(I) complexes were tried for their biochemical properties, including antioxidant and antidiabetic properties. To study the molecular structures of the title compounds, in silico ADME/Tox research was performed on the newly made complex and free ligand. The empirical guidelines relating to ADME were utilized to conduct molecular docking simulations and in-depth drug-likeness profiling. This was carried out to validate the conclusions and identify exact binding interactions. Based on the study's findings, it has been determined that these new compounds have significant potential as powerful therapeutic agents for controlling antioxidant and antidiabetic activities.