Design, Synthesis, and In Silico Investigation of A Polyheterocyclic Scaffold as A Potential Dual CDK9/Caspase-6 Inhibitor

Developing novel therapeutic agents remains a major focus in medicinal chemistry, particularly for cancer and neuroinflammatory disorders. A novel polyheterocyclic compound was synthesised and structurally characterized by FT-IR, ¹H NMR, and ¹³C NMR spectra. To assess its therapeutic potential, an integrated computational approach was conducted, including ligand-based virtual screening, molecular docking, and ADMET predictions. Among five predicted targets, CDK9–Cyclin T1 and Caspase-6 exhibited the most favorable binding profiles, with docking scores of −8.78 kcal/mol and −8.52 kcal/mol, respectively. The compound exhibited key interactions within the active sites of CDK9 and Caspase-6, resembling those of the reference inhibitors Alvocidib and Emricasan. Notably, key interactions with CDK9 involved Glu107 and Asp167, indicating potential for transcriptional inhibition via targets like MYC and MCL-1. Furthermore, the ADME predictions report favourable pharmacokinetic properties, supporting the compound’s candidacy for future biological evaluation as an anticancer and a neuro-antiinflammatory agent.