LAUSR

Abstract A molecular adduct, pyrazole:trichloroacetic acid (PTCAA) exhibits a greater scavenging activity against standard DPPH• radical which was validated through Fukui functions calculation. The synthesised material was crystallized by slow evaporation – solution method at 30 °C. The structure of PTCAA was confirmed through single crystal X-ray diffraction technique. Optimization of the molecular structure of PTCAA was done by DFT method with B3LYP/LANL2DZ level of basis set. Identification of active nucleophilic, electrophilic and radical sites was done from Fukui functions and molecular electrostatic potential analyses. The molecular structure of PTCAA was stabilized through strong N…H O intermolecular hydrogen bonding interaction. The formation of molecular adduct was also confirmed by stimulating contour map of molecular electrostatic potential. A small HOMO-LUMO energy gap affirms the chemical reactivity of PTCAA. Optimization of DPPH also reinforced the results of antioxidant study by experiments. Strong binding between PTCAA and Candida albicans was confirmed through molecular docking. DNA-binding studies confirm the groove mode of interaction which was evidenced using UV–vis absorbance and emission spectroscopic techniques. Hirshfeld surface analysis results correlated well with hyperchromism of DNA-binding and molecular docking. PreADMET supports the compound to be active in clinical arena.