COMPUTATIONAL INVESTIGATION OF METHYL α-D-GLUCOPYRANOSIDE DERIVATIVES AS INHIBITOR AGAINST BACTERIA, FUNGI AND COVID-19 (SARS-2)

For employing computational tools for drug discovery in the area of medicinal chemistry by carbohydrates, methyl α-D-glucopyranoside and its ten acylated derivatives have picked up. At first, HOMO, LUMO, energy gap been obtained DFT method, as well chemical reactivity global descriptors, such softness, electron affinity, ionization potential, electronegativity, hardness, electrophilicity index, potential calculated from HOMO LUMO data. From this data, it is illustrated that HOMO-LUMO -9.756 to -7.756 kcal/mol while compound 12 shows highest 10 opposite, softness has recorded range 0.208 0.255, showing a small difference, lower up , but 09 reverse. The key vital part study are noted molecular docking against four pathogens proteins, Bacillus cereus, E Coli, Lanosterol 14alpha demethylase SARS-02, most expected impactful result an inhibitor. It mentioned score -9.6 compounds 11 cereus which score. But slightly different Coli -9.5 -9.3 07 . On other hand, precious lavish work COVID-19 protein whereas all tested can show good standard inhibitor with value more than -6.0, -9.1, 9.0, 8.5 08 respectively. may be revealed also found SARS-02 bacteria fungi. Moreover, these non–carcinogenic low toxic case both aquatic non-aquatic species says us safe use discovery.