Synthesis, characterization, docking, MD simulation, and evaluation of antiproliferative effectiveness of new 4-aminobenzophenone derivatives
Journal of Computer-Aided Molecular Design, cilt.39, sa.2, 2025 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 39 Sayı: 2
- Basım Tarihi: 2025
- Doi Numarası: 10.1007/s10822-025-00689-y
- Dergi Adı: Journal of Computer-Aided Molecular Design
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Applied Science & Technology Source, BIOSIS, Biotechnology Research Abstracts, Chemical Abstracts Core, Chimica, Computer & Applied Sciences, MEDLINE
- Anahtar Kelimeler: 4-aminobenzophenone, Cytotoxic activity, Docking, MD simulation
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
A series of six new compounds (1–6) were synthesized through the implementation of chemical reactions, employing the starting material 4-aminobenzophenone and six distinct aldehyde derivatives. The antiproliferative activities of the compounds 1–6 were evaluated to assess their potential as anticancer agents. Considering that structurally similar compounds have been reported as tubulin polymerization inhibitors, in silico studies were conducted to investigate the binding interactions of the synthesized derivatives with the colchicine-binding site of tubulin. Molecular docking studies indicated favorable binding affinities for all compounds toward the target site. Furthermore, molecular dynamics (MD) simulations confirmed the stability of the ligand–tubulin complexes, supporting the potential of these 4-aminobenzophenone derivatives as candidate tubulin-targeting anticancer agents.