Evaluation of molecular target of ademol by chemoinformatic method

Background. Glutamate excitotoxicity and intracranial hypertension are potential targets for possible developments of pathogenetic therapy of brain lesions, in particular those associated with high intracranial pressure. The purpose of the work: using chemoinformatic methods to justify the intravenous use of ademol, to detect the ability of ademol to block β-adrenergic receptors, as well as to assess the possibility of its passage through the blood-brain barrier in terms of drug-likeness and bioavailability criteria. Materials and methods. All calculations of molecular descriptors were made using the software package SIB Swiss Institute of Bioinformatics, computing platform and Molinspiration Cheminformatics v2016.09, available online. Results. The molecular weight of ademol does not exceed 500, the average lipophilicity value calculated using software package is in the acceptable range for the above compounds. For ademol, the value of LogP is 2,736, which is higher than that of rimantadine (2,456), but lower than that of propranolol (2,967). The total polar surface area is calculated based on the methodology developed by Ertl et al. in the form of contributions of the sum of the planes of O- and N-atoms etc., as a part of the functional groups of polar fragments. To predict ademol pe-netration through the blood-brain barrier, descriptors calculated in silico were used — average lipophilicity, which appeared to be close to previously described lipophilicity coefficient in a mixture of octanol and phosphate buffer, and the total polar surface area of mo-lecules. Affinity correlation (LogKi, nM) with polarity for known β-blockers and ademol is described as a second-degree parabolic polynomial function. Conclusions. A model of affinity correlation with lipophilicity for a number of β-blockers was created and the affinity of ademol is predicted, which is close to that of high-affi-nity non-selective β-blockers.

Vertical Alignment of Liquid Crystals on Comb-Like Renewable Chavicol-Modified Polystyrene

This study demonstrates liquid crystal (LC) alignment behaviors on the surface of phytochemical-based and renewable chavicol-modified polystyrene (PCHA#, # = 20, 40, 60, 80, and 100, where # represent the molar content of chavicol moiety in the side group) via polymer modification reactions. Generally, a LC cell fabricated with a polymer film containing a high molar content of the chavicol side group exhibited a vertical LC alignment property. There is a correlation between the vertical alignment of LC molecules and the polar surface energy value of the polymer films. Therefore, vertical LC alignment was observed when the polar surface energy values of these polymer films were smaller than about 1.3 mJ/m2, induced by the nonpolar chavicol moiety having long and bulky carbon groups. Aligning stability under harsh conditions such as ultraviolet (UV) irradiation of about 5 J/cm2 was observed in the LC cells fabricated from PCHA100 film. Therefore, it was found that the plant-based chavicol-substituted polymer system can produce an eco-friendly and sustainable LC alignment layer for next-generation applications.

Decomposing the Drivers of Polar Amplification with a Single Column Model

The precise mechanisms driving Arctic amplification are still under debate. Previous attribution methods compute the vertically-uniform temperature change required to balance the top-of-atmosphere energy imbalance caused by each forcing and feedback, with any departures from vertically-uniform warming collected into the lapse-rate feedback. We propose an alternative attribution method using a single column model that accounts for the forcing-dependence of high latitude lapse-rate changes. We examine this method in an idealized General Circulation Model (GCM), finding that, even though the column-integrated carbon dioxide (CO2) forcing and water vapor feedback are stronger in the tropics, they contribute to polar-amplified surface warming as they produce bottom-heavy warming in high latitudes. A separation of atmospheric temperature changes into local and remote contributors shows that, in the absence of polar surface forcing (e.g., sea-ice retreat), changes in energy transport are primarily responsible for the polar amplified pattern of warming. The addition of surface forcing substantially increases polar surface warming and reduces the contribution of atmospheric dry static energy transport to the warming. This physically-based attribution method can be applied to comprehensive GCMs to provide a clearer view of the mechanisms behind Arctic amplification.

Prediction of giant and ideal Rashba-type splitting in ordered alloy monolayers grown on a polar surface

A large and ideal Rashba-type spin-orbit splitting is desired for the applications of materials in spintronic devices and the detection of Majorana Fermions in solids. Here, we propose an approach to achieve giant and ideal spin-orbit splittings through a combination of ordered surface alloying and interface engineering, that is, growing alloy monolayers on an insulating polar surface. We illustrate this unique strategy by means of first-principles calculations of buckled hexagonal monolayers of SbBi and PbBi supported on Al2O3(0001). Both systems display ideal Rashba-type states with giant SO splittings, characterized with energy offsets over 600 meV and momentum offsets over 0.3 Å −1, respectively. Our study thus points to an effective way of tuning spin-orbit splitting in low-dimensional materials to draw immediate experimental interest.