… The DFT calculated frequencies associated with this mode are assigned at 1581, 1575, 1509,
1441 cm −1 for NPT, 1606, 1600, 1471, 1446 cm −1 for DMPT and 1602, 1586, 1566, 1561…

… In this study, Density functional Theory (DFT) calculations were used to optimize the molecular
geometries of Methotrexate, Carmustine, Temozolomide, Tamoxifen and Hydroxifen. The …

… more powerful anticancer effectivity than that of the ligand. In order to make its anticancer …
The two structures have been both optimized at the DFT/B3LYP level using the 6-31g* basis …

… spectra calculated using DFT/… the DFT basis set 3588 cm −1 , its CH stretching vibrations
of the cellulose oxadiazole structure were observed in the range of 3000 cm −1 , its calculated …

… is not within the scope of this article) in order to confirm its potential anticancer activity through
targeting the mitogen-activated protein (MAP) kinases interacting kinase (Mnk) 1 receptor. …

… that the anticancer activity of such … density functional theory (DFT) calculations, which can
provide valuable information exploitable in optimizing the design of this class of anticancer …

… calculated by using the DFT/B3LYP/6–311++G(d,p) level. The target compound 3 was
evaluated for in vitro anticancer activity … ADME properties were calculated using SwissADME. …

… calculated values were compared with the related experimental values. The DFT calculation
… Our data showed that the metal compounds affect positively the cytotoxic activity of the …

… The DFT calculation … anticancer activity approximately 10-fold as against their ligands that
have been previously studied [13]. Furthermore here we evaluated the anticancer activity of …

… Comparison of the shape of the HOMO and LUMO orbitals and energy calculations were …
were used for performing DFT calculations. All energy calculations were performed using the …