Catalytic Synthesis of Bioactive Benzothiazole‐Indole Chalcone Using Nano‐MgZnAl ₂ O ₅ ; Promising Approach for Drug Discovery

Abstract This study presents a novel method for synthesizing a series of ( E )‐1‐(benzo[ d ]thiazol‐2‐yl)‐3‐(1 H ‐indol‐3‐yl)prop‐2‐en‐1‐one derivatives 3(a‐f) using a condensation reaction between substituted 1 H ‐indole‐3‐carbaldehydes 1(a–f) and 1‐(1,3‐benzothiazol‐2‐yl)ethan‐1‐one ( 2 ), catalyzed by magnesium‐supported zinc aluminate (Nano‐MgZnAl 2 O 5 ). The catalyst showed remarkable durability and consistency over several reaction cycles, while maintaining its variable properties. The synthesized compounds were characterized by various spectroscopic methods, and their interaction with calf thymus DNA (CT‐DNA) was studied through absorption spectroscopy, viscosity measurements, and thermal denaturation, further supported by molecular docking with human DNA. DFT calculations were performed, aligning with experimental results. In addition, the ADMET analysis and the physicochemical profile highlighted the potential of these chalcones for drug‐likeness and bioavailability. The DNA cleavage activity of the compounds was assessed through photo‐induced cleavage assays, showing photonuclease activity under UV–visible light. This investigation offers a comprehensive experimental and computational analysis of benzothiazole–indole chalcones, contributing meaningful insights into their prospective biological applications.