Computational molecular characterization of the flavonoid rutin

In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of the flavonoid Rutin, as well as to predict the infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, the HOMO and LUMO orbitals, and the chemical reactivity parameters that arise from Conceptual DFT. The calculated values are compared with the available experimental data for this molecule as a means of validation of the used model chemistry

Climbing ability of teneral and sclerotized adult bed bugs and assessment of adhesive properties of the exoskeletal fluid using atomic force microscopy

<div><p>We observed that teneral adults (<1 h post-molt) of <i>Cimex lectularius</i> L. appeared more adept at climbing a smooth surface compared to sclerotized adults. Differences in climbing ability on a smooth surface based on sclerotization status were quantified by measuring the height to which bed bugs climbed when confined within a glass vial. The average maximum height climbed by teneral (<i>T</i>) bed bugs (n = 30, height climbed = 4.69 cm) differed significantly (P< 0.01) from recently sclerotized (<i>RS</i>) bed bugs (n = 30, height climbed = 1.73 cm at ~48 h post molt), sclerotized group 1 (<i>S1</i>) bed bugs (n = 30, <i>S1</i> = 2.42 cm at >72 h), and sclerotized group 2 (<i>S2</i>) bed bugs (n = 30, height climbed = 2.64 cm at >72 h post molt). When heights from all climbing events were summed, teneral bed bugs (650.8 cm climbed) differed significantly (P< 0.01) from recently sclerotized (82 cm climbed) and sclerotized (group 1 = 104.6 cm climbed, group 2 = 107.8 cm climbed) bed bugs. These findings suggested that the external surface of teneral bed bug exoskeletons possess an adhesive property. Using atomic force microscopy (AFM), we found that adhesion force of an exoskeletal (presumably molting) fluid decreased almost five-fold from 88 to 17 nN within an hour of molting. Our findings may have implications for laboratory safety and the effectiveness of bed bug traps, barriers, and biomimetic-based adhesives.</p></div