Investigation of the cytotoxic activity, DFT calculation, and docking studies newly synthesized 1,3-disubstituted benzimidazolium chlorides on human liver cancer, lung cancer, and normal embryonic kidney cell lines
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, cilt.741, 2024 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 741
- Basım Tarihi: 2024
- Doi Numarası: 10.1016/j.bbrc.2024.151024
- Dergi Adı: BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Ankara Üniversitesi Adresli: Hayır
Özet
Three 1,3-disubstituted benzimidazolium salts (3a-c) were efficiently synthesized in moderate to high yields (52-83 %) and analyzed through NMR spectra. The anti-cancer efficiency of these compounds was tested on human liver cancer (HepG2), lung cancer (A549), and normal embryonic kidney (HEK-293T) cell lines. The results demonstrated that compound 3b emerges as a promising candidate for further investigation due to its high cytotoxicity, comparable to cisplatin. The optimized geometry, electronic properties, chemical parameters and frontier molecular orbitals of 3a-c were determined by DFT calculation using density functional theory (DFT) with the B3LYP/6-31++G(d,p) level in the ground state. In addition to the experimental studies, compounds 3ac were docked against target protein PDB ID: 6V9C representing the HepG2 cell line.