… The DFT results give support to the experimentally determined monomeric structure. The
in vitro cytotoxic activity of [Au(IPr)Cl] and complex 1 was investigated against three human …

… Also, saringosterol and its 24S and 24R epimers showed antitubercular activity [43]. The
current work is the first report of evaluation the anticancer activity of 24(S)-saringosterol, 24(R)-…

… anticancer agents which elevates effectiveness and reduces drug resistance. Present study
was aimed to evaluate the anticancer activity … studied and compared with DFT results. NBO, …

… complexation on the anticancer activity as compared with the … a good correlation with the
anticancer activity as compared to … complex with morin displayed anticancer activity, showing IC …

… 2 L 2 2 ] complexes are used to calculate the NMR spectra by the DFT/MPW1PW91/LanL2DZ
method using the GIAO method. The theoretical calculation results of the 1 H NMR and 13 …

… Quantum mechanics and force field calculations in this research have been performed
using the Schrodinger Suite 2020-4 (SMSS). When the SMSS package was used, a Jaguar [53,54…

… Density functional theory (DFT) calculations were performed using the hybrid functional of
Truhlar and Zhao (M06) with basis set of double zeta quality LANL2DZ to evaluate the cis and …

… DFT calculations of investigated dyes were performed using Gaussian 09 program
package [30] with B3LYP/6–311++G(d,p) method. The default convergence criteria were used …

… reported in this study, DFT calculations were performed on these four … DFT calculations to
optimize the title compounds, and these geometries are illustrated in Figure 6. DFT calculations …

… HOMO–LUMO energy calculation, TD-DFT simulation and natural bond … , known as DFT-based
descriptors, have been calculated from … The anticancer activity and ROS generation of the …