Abstract
•NMPOQA molecule has disorder at benzene group.•MEP and Hirshfeld surface analysis reveals that the molecule has active regions in the environment of oxygen atoms for intermolecular interactions.•HOMO-LUMO gap energy was obtained as 3.4841 eV.•Molecular docking of NMPOQA and Remdesivir drug with 6M03 was performed showing similar behavior towards COVID-19.•NMPOQA may perhaps merit further study in the context of possible Alzheimer's disease (AD) treatment.
New quinoxaline derivative, N-(4-methyl-2-nitrophenyl)-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide (NMPOQA= disordered molecules NMPOQAa(50.3% and NMPOQAb(49.7%)) has been synthesized and characterized by ESI-MS, IR, 1H &13C NMR. The geometric parameters of NMPOQA compound which crystallographic structure has been defined by X-ray diffraction have been calculated by Density Functional Theory (DFT), B3LYP, 6-311++G(d,p) basis set. The correlation between experimental and theoretical structure was checked by superimposing the experimental and theoretical structure. Frontier Molecular Orbitals (FMO's) have been created and the gap energy between High Occupied Molecular Orbital (HOMO) and Low Unoccupied Molecular Orbital (LUMO) has been calculated. Additionally, Molecular Electrostatic Potential (MEP) and Hirshfeld studies have been conducted to analyze intermolecular interactions. Interesting molecular docking of NMPOQA and Remdesivir drug with 6M03 was conducted using the same parameters for a fair comparison. A low binding affinity of the NMPOQA (−6.9 kcal/mol) compared to the Remdesivir drug, (−7.1 kcal/mol) and other good reasons make NMPOQA a good candidate against COVID-19. A similar study was calculated with 1EVE producing evidences that suggest NMPOQA may serve as a potential drug for developing Alzheimer's disease (AD) treatment
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