Abstract:Using cyclooctaglycine and Se8 ring model for cyclic peptide (CP) and selenium nanoparticle (SeNP), fifteen noncovalent configurations for the functionalization of gemcitabine (GCB) anticancer drug on cyclic peptide-selenium nanoparticle (CPSeNP) have been studied. In addition to the solvation and binding energies, quantum molecular descriptors were also investigated at M06-2X/6-31G**. According to the large negative values of binding energies, the noncovalent structures (CPSeNP/GCB1-15) exhibit significant en… Show more
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