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Deformations of the three most common cyclodextrins (α, β, and γ) were induced to form inclusion compounds with sertraline and abacavir. The deformations were obtained from classical molecular dynamics (CMD) using as starting point X‐ray structures. The molecular dynamics were performed in two ways, over the cyclodextrins with and without the presence of a guest. Two characteristic rings within these cyclodextrins were used to measure the distortions observed along with the molecular dynamics. A docking approach was used to build inclusion compounds over the structures obtained from CMD without the presence of sertraline or abacavir. Thus, we compared structures of inclusion compounds obtained from deformations induced by the presence of a guest or with intrinsic deformations exhibited by each cyclodextrin. After this step, each structure was optimized by the PBE0‐D3/6‐31G(d,p) method, and the electron density delivered by this method was used to perform the quantum theory of atoms in molecules approach to analyze intermolecular contacts between sertraline, or abacavir, and three cyclodextrins. From this procedure, we found that inclusion compounds obtained from X‐ray structures present the highest energies over the potential energy surface. Thus, for getting low‐lying energy structures of inclusion compounds, deformations on cyclodextrins are necessary. [ABSTRACT FROM AUTHOR]

In the present investigation, four macrophytes, namely Typha latifolia (L.), Lemna minor (L.), Eichhornia crassipes (Mart.) Solms-Laubach, and Myriophyllum aquaticum (Vell.) Verdc, were evaluated for their heavy metal (Cu, Pb, Hg, and Zn) hyperaccumulation potential under laboratory conditions. Tolerance analyses were performed for 7 days of exposure at five different treatments of the metals mixture (Cu+2, Hg+2, Pb+2, and Zn+2). The production of chlorophyll and carotenoids was determined at the end of each treatment. L. minor revealed to be sensitive, because it did not survive in all the tested concentrations after 72 hours of exposure. E. crassipes and M. aquaticum displayed the highest tolerance to the metals mixture. For the most tolerant species of aquatic macrophytes, The removal kinetics of E. crassipes and M. aquaticum was carried out, using the following mixture of metals: Cu (0.5 mg/L) and Hg, Pb, and Zn 0.25 mg/L. The obtained results revealed that E. crassipes can remove 99.80% of Cu, 97.88% of Pb, 99.53% of Hg, and 94.37% of Zn. M. aquaticum withdraws 95.2% of Cu, 94.28% of Pb, 99.19% of Hg, and 91.91% of Zn. The obtained results suggest that these two species of macrophytes could be used for the phytoremediation of this mixture of heavy metals from the polluted water bodies. [ABSTRACT FROM PUBLISHER]

Molecular recognition between peptide blockers and ionic channels is a complex process that involves many effects. To determine if the short-range charge transfer effects play a significant role in this interaction, a chemical reactivity analysis of charybdotoxin (ChTX) and six of its mutants was carried out using global and local reactivity indices. The results show that global softness correlates with the affinity of ChTX, and its mutants to the channel indicating that soft-soft interactions play a role in the recognition process between ChTX and a potassium channel. The analysis of the local reactivity indicates that the toxin as a whole can be seen as a complex polydentate ligand with several places to coordinate with the external vestibule of the pore of the potassium channels. The successful treatment of point mutations supports the idea of using this tool in the study of chemical reactivity in proteins, in a similar way as substituent effects in organic chemistry. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]