Inhibition of Radix Scutellariae flavones on carboxylesterase mediated activations of prodrugs.

Aims: Carboxylesterase (CES) plays an essential role in the hydrolysis of ester prodrugs. Our study explored the inhibitions of Radix Scutellariae flavones, including baicalein (B), baicalin (BG), wogonin (W), wogonoside (WG), oroxylin A (OXA) and oroxylin A-7-O-glucuronide (OAG), on CES-mediated hydrolysis of seven prodrugs (capecitabine, clopidogrel, mycophenolate mofetil, dabigatran etexilate, acetylsalicylic acid, prasugrel and irinotecan).

Main Methods: In vitro screenings were developed by incubating the flavones with prodrugs in rat plasma, intestine S9 and liver S9.

Overview of Current Herb-Drug Interaction Databases.

An HERB-Drug Interaction (HDI) database is a structured data collection method for HDI information extracted from scattered literatures for quick retrieval. Our review summarized the ten currently available HDI databases, including those databases comprising HDI on the market. A detailed comparison on the scope of monographs, including the nature of content extracted from the original literature and user interfaces of these databases, was performed, and the number of references of fifty popular herbs in each HDI database was counted and presented in a heatmap to give users an intuitive understanding of the focuses of different HDI databases.

A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO on anatase(101).

We perform a computational study of three different reaction mechanisms for the photo-catalytic reduction of CO on the TiO anatase(101) surface known as (i) the carbene, (ii) the formaldehyde and (iii) the glyoxal pathways. We define a set of approximations that allows testing a number of mechanistic hypotheses and design experiments to validate them. We find that the energetically most favourable reaction mechanism among those proposed in the literature is the formaldehyde path, and the rate-limiting step is likely to be the formation of CH radicals from dissociation of CHOH.

Does the Donor-π-Acceptor Character of Dyes Improve the Efficiency of Dye-Sensitized Solar Cells?

We quantified the donor-π-acceptor (D-π-A) character of a large number of dyes (116) used in dye-sensitized solar cells (DSSCs) and correlated them with the power conversion efficiency of the corresponding cell. The result indicates that there is no correlation between different measures of D-π-A strength and efficiency; that is, the effect of the D-π-A character is completely washed out by other effects. We propose that other design rules should be identified by statistically testing them against the now rich set of experimentally available data.

Predicting with confidence the efficiency of new dyes in dye sensitized solar cells.

We ask whether it is possible to predict the efficiency of a new dye in dye sensitized solar cells (DSSCs) on the basis of the known performance of existing dyes in the same type of device. We evaluate a number of computable predictors of the efficiency for a large set of dyes whose experimental efficiency is known. We have then used statistical regression methods to establish the relation between the predictors and the efficiency.

EXAFS study into the speciation of metal salts dissolved in ionic liquids and deep eutectic solvents.

The speciation of metals in solution controls their reactivity, and this is extremely pertinent in the area of metal salts dissolved in ionic liquids. In the current study, the speciation of 25 metal salts is investigated in four deep eutectic solvents (DESs) and five imidazolium-based ionic liquids using extended X-ray absorption fine structure. It is shown that in diol-based DESs M(I) ions form [MCl2](-) and [MCl3](2-) complexes, while all M(II) ions form [MCl4](2-) complexes, with the exception of Ni(II), which exhibits a very unusual coordination by glycol molecules.