Abstract
A hydrogen bonded compound namely, 2-aminopyridinium monochloroacetate monochloroacetic acid (2APMCA) has been synthesized and crystallized by solvent slow evaporation process. Single crystal X-ray diffraction (SCXRD) study has been employed to determine the 3-D structure and hydrogen bonds of the compound. Protonation on the N-site of the 2-aminopyridine has been confirmed from elongated CN bond distances [1.325(5) to 1.328 (5) Å] and CN-C bond angle [122.5(4)°]. The cations and anions of adjacent units are interconnected by one bifurcated and one unbifurcated NH…O hydrogens bonds leading to ring R12(4) and R21(6) motifs. Computational quantum chemical studies such as frontier molecular orbitals (FMOs) and atomic charge distributions have been performed by using density functional theory (DFT) with the standard 6–311++G(d,p) basis set. The plot of FMOs has been found to be localized to the highest occupied molecular orbital (HOMO) region on the cation and the lowest unoccupied molecular orbital (LUMO) region has surrounded by anion. The antibacterial activity of the synthesised compound has been assessed by using the well diffusion method. In addition, molecular docking studies of the breast cancer proteins investigate to determine the binding efficiency of the title compound.
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