| Abstract: | The theoretical calculations of the compound, (5-7 Dimethyl-2-oxo-2H chromen-4-yl)
methyl morpholine-4-carbodithioate were calculated using Density Functional Theory (DFT) method with 6-311++G (d, p) basis set employing Gaussian 09 program package. Molecular Geometry, Vibrational analysis, Molecular Electrostatic Potential (MEP), HOMO-LUMO energy gap and Natural Bond Orbital (NBO) analysis was determined. Further, the global reactivity indices such as electron affinity, ionization energy, chemical potential, electronegativity, hardness and electrophilicity index were calculated to interpret and predict various aspects of chemical bonding and reaction mechanism. The Blood Brain Barrier (BBB) is the fundamental problem blocking progress in the development of new therapeutics for brain disorders or the development of new radiopharmaceuticals for imaging brain. This study discusses the principles of BBB drug transport and the BBB score of the title compound was determined. As a positive proof, the quality of the selected compound as a drug was also validated. |
