This study focuses on the efficient synthesis of series of substituted 4-amino-6-(1H-benzimidazol-2-ylsulfanyl) benzene-1,3-dicarbonitrile derivatives synthesized from aldehydes, propanedinitrile, substituted thiols and catalyzed by ZnO nanoparticles (ZnONPs). All the synthesized compounds have been characterized using different spectroscopic techniques such as FT-IR, ¹H-NMR, C¹³-NMR and Mass. The compounds were evaluated for potential pharmacological applications, including antimicrobial, α-amylase inhibitory and anticancer activities. Computational calculations, DFT, in-silico molecular docking, and ADME-toxicologystudies were performed. ADMET studies indicated that all synthesized compounds adhered to Rule of five with good bioavailability. This research underscores the promising pharmacological prospects of the synthesized newbenzimidazole derivatives.

In this work, we have reported a synthesis of some novel pyrazol-pyrimidine derivatives (3a-f) obtained by the reaction of substituted pyrazole aldehydes and barbituric acid derivatives in presence of L-proline as a catalyst via Knoevengal condensation reaction. The structures of the synthesized compounds were characterized by spectral methods. From antibacterial activity, compounds 3d and 3f exhibited highest zone of inhibition as compared to standard drug gentamicin. Cytotoxicity results revealed that compound 3e exhibited a promising IC50 value against both the cell lines (A549 and MCF-7) as compared to the standard drug doxorubicin. Docking study discloses that, all the newly synthesized compounds displayed promising binding energies with the protein receptor EGFR kinase domain.