Abstract
MNBQ has been synthesized and its crystal structure was solved by direct method and refined by full matrix least squares procedure. The crystal structure is stabilized with elaborate network of intermolecular CH…O hydrogen bonds and van der-Waal's forces to form supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analysed for non-covalent interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H···H (37.5 %) and O···H/H···O (21.8 %) interactions. Theoretical (DFT) studies on the molecular structure, vibrational spectra, Mulliken charges, HOMO, LUMO, MESP surfaces have been performed at B3LYP /6-311++G (d,p) level of theory. The geometrical parameters of the optimized compound are in good agreement with the XRD experimental data. Molecular docking studies supported by in silico drug likeness screening suggested that MNBQ might possess potent cancer chemopreventive activity.
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