Synthesis, X-ray crystallography, molecular electronic property investigation, and leukopoiesis activity of novel 4,6-dimethyl-1,6-dihydropyridin-2-amino nitrate hybrid material

Abstract

Herein, a new hybrid organic-inorganic material: 4,6-dimethyl-1,6-dihydropyridin-2-amino nitrate (I) has been synthesized and characterized by X-ray diffraction technique and Fourier transform infrared (FT-IR) spectroscopy. The structural, electronic and topological properties were investigated by a theoretical approach along with a validation of vibrational properties using the dispersion-corrected density functional theory (DFT-D3) method (PWPB95 D3(BJ)) along with the meta-generalized gradient approximation (Meta-GGA) functional of the Minnesota family (M06–2x). All computations were conducted with the 6–311++G(2df,2pd) and def2-TZVP basis set. A visual study of weak interactions was achieved via Bader's Quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI) using the promolecular electron density approach, Electron localization function and molecular electrostatic potential. Natural orbital analysis and charge delocalization were equally considered to comprehend and appraise the various intermolecular stabilization mechanisms in the studied system. Molecular electronic properties (quantum descriptors) were also investigated to assess the reactive nature and stability index of the synthesized structure. Due to the ionic nature and structural similarity of the studied compound with methyluracil, molecular docking investigations of the Leukopoiesis stimulating activity of (I) were assessed and compared with a series of Krebs ’regulating enzymes. These studies divulged that the synthesized compound has the potential to stimulate the synthesis of nucleic acids, proteins, cell division, and leukopoiesis.