Unveiling multifunctional inhibitors: holistic spectral, electronic and molecular characterization, coupled with biological profiling of substituted pyridine derivatives against , and .

This study delves into the therapeutic potential of a molecule, 3-substituted phenyl-1-(pyridine-4-carbonyl)-1-pyrazole-4-carboxylic acid (PPP), for antimicrobial, antioxidant and anti-diabetic activities. The research encompasses design, synthesis, molecular docking and biological screening of related pyrazole carboxylic acid derivatives. Spectral studies confirmed the structures and molecular mechanics with DFT calculations provided insights into molecular properties and interactions. Quantum chemical descriptors were employed to assess the stability while NBO analysis predicted reactivity, ELF and LOL methods identified electron density. Non-covalent interactions were characterized using RDG and IRI, while the Multiwfn tool was used to evaluate intra and intermolecular aspects. Docking studies elucidated potential therapeutic efficacy against specific protein targets.