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Abstract In this thesis we aimed to design the structure of some novel heterocyclic compounds focusing on indole derivatives and studying of the importance of bis heterocyclic compounds which act as linker and showed a broad range of biological activities using one-pot reaction and sono energy as a tool for eco-friendly synthesis of the proposed products. Then evaluating the pharmaceutical potential, docking and computational studies of the newly synthesized compounds. In this elucidation, we studied the utility of condensation reaction between 1,4-phenylene diamine (1) with acetyl acetone (2) then addition of hydrazine hydrate utilizing ultrasonic energy in stepwise reaction to afford the bis triazole (4). Then study its reactions with different aldehyde derivatives to obtain the corresponding chalcone derivatives (5a-d) which were confirmed via spectral data. Moreover, intermolecular cyclization of chalcone (5a) with hydrazine hydrate was carried out to give pyrazolo indole derivative, while Michael type addition of compounds (5a-d) with thiourea were carried out to afford the corresponding pyrimidine-2-thiol derivatives (7, 9, 11 and 13) which reacted with NH2NH2 to give hydrazineylpyrimidin derivatives (8, 10, 12 and 14). The newly synthesized compounds were examined against antimicrobial activity and showed satisfied activities against the different strains. Additionally, molecular docking studies were carried out for some compounds. Furthermore, the comprehensive theoretical and experimental mechanical studies of compounds (4, 5a-d and 6-9) were compatible with different spectral data. The optimized molecular structure and the harmonic vibrational frequencies were examined via Density Functional Theory. In addition to the above, we have successfully synthesized 7-membered ring compounds contain triazepine moiety (16, 18, 20 and 22) via the reaction of hydrazinopyramidine derivatives (8, 10, 12 and 14) with acetyl acetone. Also, refluxing the hydrazinopyramidine derivatives (8, 10, 12 and 14) with ethyl acetoacetate in glacial acetic acid afforded the corresponding pyrimidine pyrazol-3-one derivatives (15, 17, 19 and 21). These kinds of compounds were screened for their antiporlifelative activities against Breast (MCF-7) and Lung (A-549) carcinoma cell lines. |