Synthesis, Anti-Cancer, and Molecular Docking Studies of Alkyne Derivatives Bearing Imidazo Pyridine Moiety

A series of alkynes Mannich bases containing Imidazo [۱,۲-a] pyridine ring was synthesized from reacting Mannich bases with propargyl bromide in the presence of potassium carbonate as well as two compounds were evaluated as anti-breast cancer agents using ۳-(dimethylthiazol-۲-yl)-۲,۵- diphenyltetrazolium bromide (MTT assay and other compounds were examined their binding affinities by molecular docking studies. The best molecular docked complex between the Breast cancer gene۱ (BRCA۱) structure and the ۱۱ derivatives were analyzed based on the Glide docked score and binding orientation for both the standard precision (SP) and the extra precision (XP) mode. The ۲D-QSAR analysis reflected a significant correlation between the experimental and the predicted biological activities. The above mentioned compounds were also assessed by various spectroscopic techniques such as FT-IR ,۱H-NMR and ۱۳C-NMR spectroscopy.