… catechol skeleton tend to manifest anticancer activity, a catechol-… that dietary catechols exhibit
anticancer activity by virtue of … analysis and density functional theory calculation we further …

… in the fields of biosensors and anticancer drugs. In this thesis, … -plot and the density functional
theory (DFT) calculations. In the … In addition, their antioxidant activities were investigated by …

… ]), and evaluate its anticancer activity. MethodsA novel Schiff … The in vitro anticancer activity
of HL and [CuL 2 ] on MDA-MB… better anticancer activity than HL, and its inhibitory activity on …

… chemical calculations in the study of traditional platinum drugs and some other new anticancer
… 例如,Deubel等研究人员通过采用密度泛函理论(Density functional theory, DFT)与连续介质…

… HNMR titration and DFT calculation confirmed that the receptor displays strong hydrogen …
The anticancer activity is the most prominent among the biological activities of such skeletons. …

… density functional theory(DFT) method at the B3LYP/LanL2DZ level. In particular, the structure鄄
activity … 本文采用DFT 方法计算得到的该系列配合物 1耀3的LUMO能量为-3.37耀-3.33 eV(…

… anticancer agents. Also there is a class of these compounds shown to interfere with insulin
secretion and smooth muscle contractile activity … DFT calculation and 0.90 for HF calculations.…

… The structures of both complexes have been optimized by density‑functional theory (DFT)
calculations to explain the electronic spectral properties. CCDC: 1983822, 1; 1983821, 2. …

… , density functional theory (DFT) was used to calculate … -activity relationship ( SAR) study
and design strategies of nitrogen-containing heterocyclic moieties for their anticancer activities[J]…

… The calculation was conducted through the Vienna Ab-initio … The DFT calculation also
shows that the hydrogenation of … According to the experimental and DFT calculation results, we …