Design, efficient synthesis, docking studies and quantum calculations of Schiff bases
Keywords:
Schiff bases, meastro 12.4, docking, anticancer activityAbstract
Schiff bases (2a-i) have been synthesized. Their chemical structures were characterized by IR, 1HNMR, 13C NMR and mass spectral analysis. The synthesized compounds were subjected to docking studies using Schrodinger Meastro 12.4. The results pointed out that compounds 2f,2h and 2c were explored superior inhibition activity with the protein 4OD9. Further, the results of QM studies of these synthesized compounds indicated the importance of weakly polar component of surface area, hydrophobicity and ionization potential parameters in defining their anticancer activity.
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