Nanomaterial-driven innovation: integrating catalytic quinoline synthesis and anti-allergy drug design using Ta-doped NiO/ZIF-8 nanorod composites

This study presents for the first time the successfully fabrication of Ta-doped NiO/ZIF-8 nanorod hybrid composites through the combined solvothermal and ultrasonic approaches and demonstrates dual functionality as efficient nanocatalysts and potential therapeutic agents. Structural and morphological characterization using XRD, EDS-mapping, FE-SEM, TEM, BET, and FT-IR techniques confirmed the well-defined architecture of the designed nanocomposite. The catalytic functionality was optimized for the fabrication of diverse substituted quinoline-3-carbonitriles, achieving high yields under eco-friendly conditions (14 mg catalyst in ethanol under ultrasonication), with outstanding benefits entailing minimal catalyst loading, excellent stability, and compliance with green chemistry principles. Beyond their catalytic applications, these products depicted promising anti-allergy attributes via comprehensive computational investigation. All derivatives successfully suppressed histamine activation (a crucial mechanism in allergy suppression), and molecular docking studies depicted a strong binding affinity to the histamine H1 receptor (HRH1). Detailed interaction analysis identified critical binding motifs: hydrogen bonding with Tyr108 (1.8–2.1 Å) and π-π stacking with Tyr431 and Phe432 (3.4–3.8 Å), demonstrating competitive displacement of histamine. Furthermore, pharmacokinetic predictions confirmed excellent drug-likeness, with all compounds showing high oral bioavailability (PHOA 88–100%) and favorable ADMET profiles, suggesting strong potential for clinical development. This work bridges advanced material synthesis with drug discovery, presenting Ta-doped NiO/ZIF-8 nanorod hybrid composites as versatile candidates for both green catalytic processes and next-generation anti-allergy therapeutics. The integration of empirical and computational approaches provides an efficient platform for developing multifunctional nanomaterials with applications spanning chemical synthesis and pharmaceutical innovation.