Synthesis, ADME, and In Silico Molecular Docking Study of Novel N-Substituted β-Carboline Analogs as a Potential Anticancer Agent

The present study designed and computationally optimized a series of novel β-carboline derivatives to investigate the interaction between designed ligands and selected proteins. Therefore, to find better intercalating agents, β-carboline was used as a basic skeleton, and a series of novel β-carboline derivatives with various aryl groups at C-1 sites and a benzyl group at N-9 position were designed and synthesized and in silico-evaluated for their anticancer activity. The structures of the compounds were identified by employing a range of spectroscopic techniques, including IR, ¹H NMR, ¹³C NMR, and elemental analyses. The silico docking study was performed to determine the maximum interaction between designed ligands and those with protein 1pye <b>CDK₂</b> inhibitor. The results of the molecular docking study with enzyme 1PYE indicate that the scores and binding modes are similar to those of the co-crystallized ligand. This similarity confirms the anticancer activity of the studied compound, suggesting its potential as a promising candidate for further development as an anticancer agent. In silico <b>ADME</b> prediction involves using computational methods to assess the absorption, distribution, metabolism, and excretion of compounds, as well as forecasting their drug-like properties.