Aromatase inhibitors (AIs) as effective candidates have been used in the treatment of hormone-dependent breast cancer. In this study, we have proposed 300 structures as potential AIs and filtered them by Lipinski's rule of five using DrugLito software. Subsequently, they were subjected to docking simulation studies to select the top 20 compounds based on their Gibbs free energy changes and also to perform more studies on the protein-ligand interaction fingerprint by AuposSOM software. In this stage, anastrozole and letrozole were used as positive control to compare their interaction fingerprint patterns with our proposed structures. Finally, based on the binding energy values, one active structure (ligand 15) was selected for molecular dynamic simulation in order to get information for the binding mode of these ligands within the enzyme cavity. The triazole of ligand 15 pointed to HEM group in aromatase active site and coordinated to Fe of HEM through its N4 atom. In addition, two π-cation interactions was also observed, one interaction between triazole and porphyrin of HEM group, and the other was 4-chloro phenyl moiety of this ligand with Arg115 residue.

Density functional theory method and B3LYP/6‐311++G(d,p) level of theory were used to determine the acidity of alkyl sulfonic acids and polyolalkyl sulfonic acids in the gas and solution (H2O, DMSO, and CH3CN) phase. Polarized continuum model was applied to calculate pKa values of alkyl sulfonic acids and polyolalkyl sulfonic acids. A comparison between acidity of alkyl sulfonic acids and polyolalkyl sulfonic acids in the gas and solution phase indicates that the acidity strength of polyolalkyl sulfonic acids enhances with the increase of the cooperativity effect of intramolecular hydrogen bonds in polyolalkyl sulfonic acids. Natural bond orbital and quantum theory of atoms in molecules analyses also confirm the role of cooperativity effect on the acidity of polyolalkyl sulfonic acids. Copyright © 2014 John Wiley & Sons, Ltd.

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Even today, technetium-99m is a radionuclide choice for diagnostic in nuclear medicine. The unique chemical and physical properties of technetium-99m make it suitable as an available radionuclide in many centers. In this study, we examined the potential of CQD as a reducing agent in the MDP kit. Citric acid-derived CQD was synthesized and confirmed by FT-IR, TEM, UV-Vis, XPS, and surface analysis. No cytotoxicity was observed by the MTT assay. They were reducing properties of the CQD confirmed by fluorescence microscopy. The MDP kit is prepared by evaluating different parameters that affect the radiolabeling yield, including ligand, time, and CQD. The optimum amount of each parameter is obtained by Box–Behnken software. Finally, fluorescent spectroscopy, SPECT imaging, and biodistribution study showed that CQD reduces technetium-99m. Accumulation of radiotracer in the femur showed that CQD could be used in a radiopharmaceutical kit.