Synthesis of quaternary niacin through reaction with chloroacetone: A new approach to boost biological activity and therapeutic uses, DFT study, and molecular docking

Niacin (vitamin B3) is essential for pivotal physiological processes, making its derivatives a key focus of pharmaceutical research. This study reports a novel synthesis of quaternary niacin via reaction with chloroacetone, a route that could enhance biological activity and therapeutic potential through quaternization. The compound's structure was confirmed using FT-IR, ¹H and ¹³C NMR spectroscopy, and elemental analysis (CHNSO). The successful characterization validates the efficacy of this synthetic approach and enables further biological evaluation. Quantum chemical calculations at the DFT/B3LYP/6-311G(d,p) level were employed to determine electronic properties and structural descriptors, yielding HOMO and LUMO energies of − 0.20737 eV and − 0.11340 eV, respectively. An in silico drug-likeness check with the SwissADME web tool validated adherence to Lipinski’s, Veber’s, and Egan’s rules, suggesting potential for oral bioavailability. Molecular docking studies further revealed strong binding affinities and specific interactions with apolipoprotein B (apoB) and collagen, implying a plausible mechanism for its pharmacological activity. The integrated findings underscore the potential of quaternary niacin as a promising candidate for further drug development.