… been evaluated for anticancer activities against breast cancer (… DFT and molecular modelling
theoretical calculations for … package, at DFT (Density functional theory) level of theory. The …

… good anticancer activity against the … anticancer activity. Overall, among the synthesized
compounds, compounds 17, 22, and 25 have demonstrated the most potent anticancer activity …

… In this regard, we have also carried out DFT calculation for one electron reduced and two
electron reduced species of 1, 2, 3, 6 molecules. The optimized geometric structure along with …

… Theoretical density functional theory calculations were applied to … Additionally, the cytotoxic
activity of the investigated … compounds for antibiotic and anticancer medicament studies. …

… calculation done by Multiwfn software package. HOMO-LUMO and ESP have been studied
in the DFT … Finally, anticancer activity was also studied in this complex in various cell lines, …

… Theoretical calculations are carried out by using the density functional theory (DFT) with …
of the stigmasterol have completely optimised using the DFT for all atoms of molecules. The …

… Theoretical DFT/TD-DFT calculations were performed to investigate their optimized geometries…
Thermal properties of the formed CT complexes were studied and their anticancer activity …

… Basic mechanism of anticancer activity of nitrogen mustard derivatives is connected with the
… Nitrogen mustard derivatives, depending on their chemical structure, may have anticancer …

… The biological activities of some ternary nickel complexes with a … The anticancer activity
of these compounds was studied … calculated by DFT/B3LYP 6.31 + G (d, p) and DFT/B3LYP …

… their anticancer activities against four representative cell lines of HePG-2, MCF-7, HCT-116,
and PC-3, and antioxidant activities… theoretical methods used in calculating a great variety of …