Flavonoid-metal complexes have anticancer activities. However, the quantitative structure-activity relationship (QSAR) of flavonoid-metal complexes and their anticancer activities has not been known so far. Based on the 14 structures of flavonoid-metal complexes and their anticancer activities for HepG2 from the references, we optimised their structures using the density functional theory (DFT) method, and subsequently calculated 19 quantum chemical descriptors, such as dipole, charge, and energy. Then, we chose several quantum chemical descriptors that are very important for IC 50 which represents the anticancer activities of flavornoid-metal complexes for HepG2 through the stepwise linear regression method. Meanwhile, we obtained six new variables through the principal component analysis. Finally, we built QSAR models based on those important quantum chemical descriptors, six new variables as independent variables, and IC 50 as a dependent variable using an artificial neural network (ANN). At last, we validated the models using the experimental data from the references. The results show that models presented in this paper are accurate and predictive.
Background: The mechanical properties of plant culture medium such as Phytagel affect plant growth and development. Given that the mechanical properties of Phytagel medium are vital for biomechanical experiments designing, a systematic study on mechanical properties of Phytagel medium with different concentrations were carried out here to better understand the response of plant to mechanical stimulation. Results: Uniaxial compression test was conducted for the mechanical strength and Young’s modulus. The variation of concentrations of media results in different mechanical strength. The linear-regression analysis of the breaking load shows that there is a lack of fit of the linear regression model to the observed data points for all these Phytagel concentrations (R2 = 0.9708). The spline regression model, however, fits well to the Young’s modulus for Phytagel medium data. The rheological measurements from the oscillation tests (frequency sweep from 0.1 to 20 Hz at 1% strain) indicate that increasing the Phytagel concentrations results in a stiffer structure at 0.5%-1.2%. Conclusions: Although the biological effects of Phytagel on plant along with mechanical power are expected to check, this contribution provides a useful reference in biomechanical experiments to choose the best Phytagel concentration for the culture of plants and tissues.
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