Molecular structure, spectroscopic (FT-IR, NMR and UV–Vis), electronic properties, molecular docking, and molecular dynamics studies on novel thiazolidinone derivative: A potent breast cancer drug

• Published in: Journal of molecular structure Vol. 1318; p. 139301
• Main Authors: Koyambo-Konzapa, Stève-Jonathan, Oubella, Ali, Issaoui, Noureddine, Amolo, George, Taha, Mohamed Labd, Geesi, Mohammed H., Aldakhil, Taibah, Riadi, Yassine, Auhmani, Aziz, Itto, My Youssef Ait
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.12.2024
• Subjects: (R)-Camphor; DFT; IR spectroscopy, RMN spectroscopy, Molecular docking, Molecular dynamics; Thiazolidinone; DFT; (R)-Camphor; Thiazolidinone; IR spectroscopy, RMN spectroscopy, Molecular docking, Molecular dynamics

•A novel compound of thiazolidinone was synthesised, characterized.•The vibrational modes of thiazolidinone were investigated.•The electronic properties were examined gas phase and chloroform solvent.•Inhibitory nature of thiazolidinone against breast cancer were predicted.•Molecular dynamics analys...