… A theoretical study on [Ag(Habt) 2 ]ClO 4 was undertaken through DFT conformational
analysis. The in vitro anticancer activity was evaluated against human breast cancer (MDA-MB231…

… and no activity was found. The activity results were calculated as a mean of triplicates. …
Results revealed anticancer activity of cadmium(II) complex is higher with respect to the free …

… Although potential anticancer activities of benzimidazole-… Quantum mechanics calculations
were also employed for … is also consistent with the calculated binding affinities. Our study has …

… This analysis underscores the utility of sophisticated DFT calculations in comprehending
the … the compounds labeled 1b-6b, crafted through DFT calculations employing the 6-311++G(d,…

Full article: Bis-indole alkaloid caulerpin from a new source Sargassum platycarpum: isolation,
characterization, in vitro anticancer activity, binding with nucleobases by DFT calculations …

… calculations is that compounds having two C–Au bonds are very reactive and promising
anticancer … has been noted to be crucial for their anticancer activities [5, 32]. Solvation is …

… These values are comparable to those obtained by the DFT method, which yields bond
distances like 2.540 [41]. The calculated bond angles for the corresponding complex in the same …

… HOMO-LUMO gaps in the DFT calculations of HOMO/LUMO energies; … DFT methods give
more accurate calculations of HOMO-LUMO gaps which compared to conventional hybrid DFT …

… were fully characterized and investigated by DFT calculations. … calculations of the ligands
and copper(II) complexes were also performed through density functional theory (DFT) [39,40] …

… the synthesized compounds were tested as anticancer agents. In this study, we synthesized
the compounds 2a–2j and investigated their anticancer activity against A549 human lung …