Synthesis, ADME, Toxicity, and in Silico Molecular Docking Study of Novel β-Carboline Derivatives as Potential Inhibitor Anticancer Agents

In the present study, a series of new 5-(9-benzyl-1-methyl-9H-pyrido[3,4-b] indol-3-yl)-1,3,4-oxadiazol-2-amine compounds were designed and synthesized (4A-B) by using conventional synthetic methods. 1H NMR, IR, and mass spectral data were used to evaluate the structures of the synthesized compounds. Besides, in silico molecular docking has been done on these newly synthesized compounds in the active pocket of Protein kinase inhibition by the staurosporine PDB:1aq1 complex. It shows good binding interaction in the active pocket of the PDB:1aq1 enzyme. The ADME and cytotoxicity properties suggest that this compound is best for further studies.