Open access
Jul 2026
Structural design and cytotoxic profiling of a novel 1,3,4-thiadiazole derivative targeting MCF-7 and HCT-116 cell lines: synthesis, cytotoxicity, and in silico study
In silico investigations, including molecular docking, molecular dynamics simulations, and MM/GBSA analysis, revealed stable binding of the synthesized compound within the VEGFR2 active site, supported by favorable binding free energy and key ligand–residue interactions.
Mostafa Sayed, Ehdaa Mohammed, Doha H. Aboubaker et al.
· RSC Advances · 0 citations