Synthesis, characterization, DFT and molecular docking of novel organic-inorganic nanohybrids synthesized from silver nanoparticles with benzothiazole derivatives

This research includes the preparation of new benzothiazole derivatives. The carboxylic acid derivative (N1) was prepared by reacting the compound 2-mercaptobenzothiazole with chloroacetic acid. The compound 2-hydrazinobenzothiazole (N2) was also prepared from the reaction of aqueous hydrazine with the compound 2-mercaptobenzothiazole. A new amide derivative (N3) was prepared by reacting the compound 2-hydrazinobenzothiazole with benzoyl chloride. Silver nanoparticles (N4) were also prepared using aqueous extract of Malva parviflora as a reducing agent. Then that, new organic nanocomposites were prepared through the reaction of benzothiazole derivatives (N1, N3) with silver nanoparticles. The prepared compounds were characterized using different techniques: UV–Vis, FTIR, H NMR, XRD, SEM and TEM. Density function theory (DFT) studies were performed on three benzothiazole derivatives (compounds N1, N2, and N3), previously synthesized by our group. Molecular docking studies revealed that N1, N2, and N3 showed a good interaction with VEGFR-2 enzyme. Moreover, N3 has interacted with COX-2 enzyme in the binding mode, as well. Only compound N3 displayed very good activity against breast cancer receptor. These findings showed us that N1, N2, and N3 could be led compounds to discover new anti-cancer and anti-inflammatory drug design.