New Thiophene–Butanol Derivatives: Synthesis, Spectroscopic Characterization, DFT, Biological Activities and In Silico Study
Russian Journal of Physical Chemistry A, cilt.97, sa.11, ss.2488-2500, 2023 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 97 Sayı: 11
- Basım Tarihi: 2023
- Doi Numarası: 10.1134/s0036024423110274
- Dergi Adı: Russian Journal of Physical Chemistry A
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aquatic Science & Fisheries Abstracts (ASFA), Chemical Abstracts Core, Compendex
- Sayfa Sayıları: ss.2488-2500
- Anahtar Kelimeler: antibacterial, DFT study, leishmanicidal activity and in silico study, Schiff base, thiophene
- Karadeniz Teknik Üniversitesi Adresli: Evet
Özet
Abstract: In this study, 3-methyl/5-bromo/5-nitro-thiophene-2-carbaldehydes were reacted with 4‑amino-1-propanol and thiophene derivatives including alcohole group (1–3) were obtained. The newly compounds (1–3) were characterized by FTIR and NMR methods. The optimized geometries, NMR-IR data and MEP map of compounds 1–3 were obtained at DFT/B3LYP/6-311++G(d,p) level. The leishmanicidal activity against Leishmania infantum promastigotes was determined in vitro by microdilution broth method for compounds 1–3. As a result, compounds 1–3 studied were effective against Leishmania specie, while compound 3 was found to be effective at very low concentrations. In addition, compounds 1–3 were tested for their antimicrobial activity. 8 different pathogenic microorganisms were selected for the antimicrobial activity test. The compounds 1–3 showed antimicrobial activities, but compound 3 demonstrated excellent antimicrobial activities against all the tested microorganisms. To examine possible interactions between synthesized compound 3 and target proteins was used by in silico analysis.