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To learn more about the chemotherapeutic and pharmacokinetic properties of a neodymium complex containing 1,10-phenanthroline (dafone), In vitro binding was investigated with bovine serum albumin and fish-salmon DNA, using a variety of molecular modeling research and biophysical approaches. A variety of spectroscopic techniques including fluorescence and absorption were used to investigate the interplay between DNA/BSA and the neodymium complex. The findings revealed that the Nd complex had a high affinity for BSA and DNA interplays through van der Waals powers. In addition, the binding of the Nd complex to FS-DNA mainly in the groove binding mode clearly reflects with iodide quenching studies, ethidium bromide (EtBr) exclusion assay, ionic strength effect, and viscosity studies. It was observed that the Nd complex binds to FS-DNA through a minor groove with 3.81 × 105 (M-1). Also, Kb for BSA at 298 K was 5.19×105 (M-1), indicating a relatively high affinity of the Nd complex for DNA and BSA. In addition, a competitive study of a docking investigation revealed that the neodymium complex interacts at BSA site III. The results obtained from the binding calculations are well consistent with the experimental findings. Also, cytotoxicity studies of Nd complex were performed in MCF-7 and A-549 cell lines and the results show that this new complex has a selective inhibitory effect on the growth of various cancer cells. [ABSTRACT FROM AUTHOR]

In this study, the 4,9 diazafluoren-9-one ligand and [Y(Daf)2Cl3.OH2] complex were synthesized. The interaction of this complex with DNA and bovine serum albumin (BSA) was investigated by UV-vis and fluorescence spectroscopy. The molecular docking method was used to confirm the experimental results, investigate the type of interaction, and determine the binding site. The binding constant and Stern -- Volmer constant were calculated using spectroscopy techniques. The binding constant of the Y-complex with DNA and BSA obtained using the UV-vis technique was 1.61 × 105 M-1 and 0.49 × 105 M-1, while that obtained using the fluorescence method was 3.39 × 105 M-1 and 3.63 × 105 M-1, respectively. The results of experimental and theoretical data showed that the interaction between the yttrium complex and DNA and BSA is driven by the hydrogen bond and van der Waals interaction, respectively. The yttrium complex communicates with DNA via the groove interaction. This complex has high binding energy with bovine serum albumin. In addition, the molecular docking results showed that the complex binds to the IIA subdomain of BSA (site I). Finally, anticancer activity of the yttrium complex was studied on MCF-7 and A549 cell lines by using the MTT method. The IC50 values obtained showed that the yttrium complex possesses anticancer activity. [ABSTRACT FROM AUTHOR]

Background and purpose: In this study, the pharmacological activity of 33 compounds of furopyrimidine and thienopyrimidine as vascular endothelial growth factor receptor 2 (VEGFR-2) inhibitors to inhibit cancer was investigated. The most important angiogenesis inducer is VEGF endothelial growth factor, which exerts its activity by binding to two tyrosine kinase receptors called VEGFR-1 and VEGFR-2. Due to the critical role of VEGF in the pathological angiogenesis of this molecule, it is a valuable therapeutic target for anti-angiogenesis therapies. Experimental approach: After calculating descriptors using SPSS software and stepwise selection method, 5 descriptors were used for modeling in multiple linear regression (MLR) and artificial neural network (ANN). The calibration series and the test series in this study included 26 and 7 combinations, respectively. Findings/Results: The performance evaluation of models was determined by the R2, RMSE, and Q2 statistic parameters. The R2 values of MLR and ANN models were 0.889 and 0.998, respectively. Also, the value of RMSE in the ANN model was lower and its Q2 value was higher than the MLR model. Conclusion and implications: The results were evaluated by different statistical methods and it was concluded that the nonlinear neural network method is powerful to predict the pharmacological activity of similar compounds, and because of the complex and nonlinear relationships, the MLR was not capable of establishing a good model with high predictive power. [ABSTRACT FROM AUTHOR]