Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols

An acceleration of free radical formation within human system exacerbates the incidence of several life-threatening diseases. The systemic antioxidants often fall short for neutralizing the free radicals thereby demanding external antioxidant supplementation. Therein arises the need for development of new antioxidants with improved potency. In order to search for efficient antioxidant molecules, the present work deals with quantitative structure-activity relationship (QSAR) studies of a series of antioxidants belonging to the class of phenolic derivatives bearing NO donor groups. In this study, several QSAR models with appreciable statistical significance have been reported. Models were built using various chemometric tools and validated both internally and externally. These models chiefly infer that presence of substituted aromatic carbons, long chain branched substituents, an oxadiazole-N-oxide ring with an electronegative atom containing group substituted at the 5 position and high degree of methyl substitutions of the parent moiety are conducive to the antioxidant activity profile of these molecules. The novelty of this work is not only that the structural attributes of NO donor phenolic compounds required for potent antioxidant activity have been explored in this study, but new compounds with possible antioxidant activity have also been designed and their antioxidant activity has been predicted in silico

QSPR Modeling of Odor Threshold of Aliphatic Alcohols Using Extended Topochemical Atom (ETA) Indices

The present work establishes a quantitative structure-property relationship (QSPR) between top¬ochemical features and odor threshold (OT) of aliphatic alcohols. A data set of 53 aliphatic alcohols was chosen for the analysis employing different chemometric techniques, among which, genetic function ap¬proximation with spline option (GFA-spline) showed the most acceptable results in terms of internal and external validation metric values. The extended topochemical atom (ETA) indices, developed by the pre¬sent authors’ group, were considered as descriptors for model development. Additionally, selected non-ETA descriptors were also tried for model development. It was observed that the models with ETA indi¬ces significantly surpass the predictive ability of the models developed using other descriptors. The final model suggests that molecular branching and electronic parameters significantly influence the odor poten-cy of the molecules. Additionally, increased lipophilicity and reduced electronegativity increase the odor-ant property. The model thus developed may effectively be used for prediction of odor threshold of any untested aliphatic alcohols. (doi: 10.5562/cca2284

Deployment and Travel Medicine Knowledge, Attitudes, Practices, and Outcomes Study (KAPOS): Malaria Chemoprophylaxis Prescription Patterns in the Military Health System

The Deployment and Travel Medicine Knowledge, Attitudes, Practices, and Outcomes Study (KAPOS) examines the integrated relationship between provider and patient inputs and health outcomes associated with travel and deployments. This study describes malaria chemoprophylaxis prescribing patterns by medical providers within the U.S. Department of Defense\u27s Military Health System and its network of civilian healthcare providers during a 5-year period. Chemoprophylaxis varied by practice setting, beneficiary status, and providers\u27 travel medicine expertise. Whereas both civilian and military facilities prescribe an increasing proportion of atovaquone-proguanil, doxycycline remains the most prevalent antimalarial at military facility based practices. Civilian providers dispense higher rates of mefloquine than their military counterparts. Within military treatment facilities, travel medicine specialists vary their prescribing pattern based on service member versus beneficiary status of the patient, both in regards to primary prophylaxis, and use of presumptive anti-relapse therapy (PQ-PART). By contrast, nonspecialists appear to carry over practice patterns developed under force health protection (FHP) policy for service members, into the care of beneficiaries, particularly in high rates of prescribing doxycycline and PQ-PART compared with both military travel medicine specialists and civilian comparators. Force health protection policy plays an important role in standardizing and improving the quality of care for deployed service members, but this may not be the perfect solution outside of the deployment context. Solutions that broaden both utilization of decision support tools and travel medicine specialty care are necessary

Чинники ефективності антикризового управління суб'єктами господарювання в економіці України

У статті розглядаються проблеми формування підходів організації антикризового управління суб'єктами господарювання в економіці України. На ґрунті вітчизняного та зарубіжного досвіду й результатів власних досліджень автора запропоновано психологічний тип антикризового менеджера. (The article is devoted to the problems of forming of approaches of organization of anticrisis management by the subjects of menage in the economy of Ukraine. On the base of domestic and foreign experience and results of own researches of author the psychological type of anticrisis manager is offered.

VI Jornades IET "Bretxa salarial i desigualtats de gènere en el mercat de treball"

Quantitative structure–property relationship (QSPR) models used for prediction of property of untested chemicals can be utilized for prioritization plan of synthesis and experimental testing of new compounds. Validation of QSPR models plays a crucial role for judgment of the reliability of predictions of such models. In the QSPR literature, serious attention is now given to external validation for checking reliability of QSPR models, and predictive quality is in the most cases judged based on the quality of predictions of property of a single test set as reflected in one or more external validation metrics. Here, we have shown that a single QSPR model may show a variable degree of prediction quality as reflected in some variants of external validation metrics like <i>Q</i>²_F1, <i>Q</i>²_F2, <i>Q</i>²_F3, CCC, and <i>r_m</i>² (all of which are differently modified forms of predicted variance, which theoretically may attain a maximum value of 1), depending on the test set composition and test set size. Thus, this report questions the appropriateness of the common practice of the “classic” approach of external validation based on a single test set and thereby derives a conclusion about predictive quality of a model on the basis of a particular validation metric. The present work further demonstrates that among the considered external validation metrics, <i>r_m</i>² shows statistically significantly different numerical values from others among which CCC is the most optimistic or less stringent. Furthermore, at a given level of threshold value of acceptance for external validation metrics, <i>r_m</i>² provides the most stringent criterion (especially with Δ<i>r</i>_<i>m</i>² at highest tolerated value of 0.2) of external validation, which may be adopted in the case of regulatory decision support processes

Observational constraints on models for the interstellar magnetic field in the Galactic disk

Our purpose is to place firm observational constraints on the three most widely used theoretical models for the spatial configuration of the large-scale interstellar magnetic field in the Galactic disk, namely, the ring, the axisymmetric and the bisymmetric field models. We use the rotation measures (RMs) of low-latitude Galactic pulsars and combine them with their dispersion measures and estimated distances to map out the line-of-sight component of the interstellar magnetic field in the near half of the Galactic disk. We then fit our map of the line-of-sight field to the three aforementioned theoretical field models and discuss the acceptability of each fit, in order to determine whether the considered field model is allowed by the pulsar data or not. Strictly speaking, we find that all three field models are ruled out by the pulsar data. Furthermore, none of them appears to perform significantly better than the others. From this we conclude that the large-scale interstellar magnetic field in the Galactic disk has a more complex pattern than just circular, axisymmetric or bisymmetric.Comment: 11 pages, 8 figure

The effect of HII regions on rotation measure of pulsars

We have obtained new rotation measure for 11 pulsars observed with the Effelsberg 100-m radio telescope, in the direction of the Perseus arm. Using a combination of 34 published and the 11 newly measured pulsar rotation measures we study the magnetic field structure towards the Perseus arm. We find that two pulsars towards l$\sim$ 149$^{\circ}$ (Region 1) and four pulsars towards l$\sim113^{\circ}$ (Region 2) lie behind HII regions which seriously affects the pulsar rotation measures. The rotation measure of PSR J2337+6151 seem to be affected by its passage through the supernova remnant G114.3+0.3. For Region 1, we are able to constrain the random component of the magnetic field to $5.7\mu$G. For the large-scale component of the Galactic magnetic field we determine a field strength of $1.7\pm1.0\mu$G. This average field is constant on Galactic scales lying within the Galactic longitude range of $85^{\circ} <$ l $< 240^{\circ}$ and we find no evidence for large scale field reversal upto 5-6 kpc. We highlight the great importance to include the effects of foreground emission in any systematic study.Comment: Replaced by the printed version in Astronomy and Astrophysics and includes erratum and new referenc

Home-Based Work and Home-Based Workers (1800-2021)

Home-Based Work and Home-Based Workers (1800-2021) is about the past and present of home-based work and homebased workers between 1800 and 2021 from a global perspective.; Readership: All interested in social and economic history, and especially in the past and present of home-based work and homebased workers

The Discourse of Liberal Feminism and Third World Women’s Texts: Some Issues of Pedagogy

Examines issues of pedagogy pertaining to the concept of liberal feminism and third-world women\u27s texts. Summary outline of the works `God Dies by the Nile,\u27 by Nawal El Saadawi, `Stanadayini,\u27 by Mahasweta Devi; Discourse of postcoloniality; Expansion of the definition of feminism; Patriarchal oppression