Thermo-mechanical properties of cubic titanium nitride

The equilibrium structure, elastic constants C_ij and thermodynamic functions of cubic titanium nitride (TiN) were calculated within the temperature range of 0–3100 K and under a pressure range 0–60 GPa. Properties were computed using the generalised gradient approximations (GGA) exchange-correlation functional. Calculated mechanical properties (Elastic constants, Young’s modulus and shear modulus) and phonon spectra of TiN obtained via robust DFT-QHA algorithm, were generally in a good agreement with available experimental and theoretical analogous values. In particular, a well-examined quasi-harmonic approximation method implemented in the Gibbs2 code is utilised herein to provide accurate estimation of thermal expansion coefficients, entropies, heat capacity values (at different combinations of temperature/volume/pressure) and Debye’s temperature. Parameters calculated herein shall be useful to elucidate the superior performance of TiN at harsh operational conditions encompassing elevated temperatures and pressures pertinent to cutting machineries and surface coatings.     

Synthesis,structure-activity relationship and molecular docking studies of 3-O-flavonol glycosides as cholinesterase inhibitors

The prime objective of this research work is to prepare readily soluble synthetic analogues of naturally occurring 3-O-flavonol glycosides and then investigate the influence of various substituents on biological properties of synthetic compounds. In this context, a series of varyingly substituted 3-O-flavonol glycosides have been designed, synthesized and characterized efficiently. The structures of synthetic molecules were unambiguously corroborated by IR, ¹H, ¹³C NMR and ESI-MS spectroscopic techniques. The structure of compound 22 was also analyzed by X-ray diffraction analysis. All the synthetic compounds (21–30) were evaluated for in vitro inhibitory potential against cholinesterase enzymes. The results displayed that most of the derivatives were potent inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) with varying degree of IC₅₀ values. The experimental results were further encouraged by molecular docking studies in order to explore their binding behavior with the active pocket of AChE and BChE enzymes. The experimental and theoretical results are in parallel with one another.     

Seroprevalence of Brucellosis,Leptospirosis, and Q Fever among Butchers and Slaughterhouse Workers in South-Eastern Iran

Zoonotic diseases can be occupational hazards to people who work in close contact with animals or their carcasses. In this cross-sectional study, 190 sera were collected from butchers and slaughterhouse workers in different regions of the Sistan va Baluchestan province, in Iran in 2011. A questionnaire was filled for each participant to document personal and behavioural information. The sera were tested for detection of specific IgG antibodies against brucellosis, leptospirosis, and Q fever (phase I and II) using commercial enzyme-linked immunosorbent assays (ELISA). The seroprevalence of brucellosis was 7.9%, leptospirosis 23.4%, and phase I and II of Q fever were 18.1% and 14.4%, respectively. The seroprevalence of Q fever and leptospirosis, but not brucellosis, varied among regions within the province (p = 0.01). Additionally, a significant relationship was found between seropositivity of Q fever and camel slaughtering (p = 0.04). Reduced seropositivity rate of brucellosis was associated with use of personal protective equipment (PPE) (p = 0.004). This study shows that brucellosis, leptospirosis and Q fever occur among butchers and slaughterhouse workers in this area.     

Immunoinformatics Approach to Engineer a Potent Poly-epitope Fusion Protein Vaccine Against Coxiella burnetii

International Journal of Peptide Research and Therapeutics - Coxiella burnetii pathogen, which causes Q fever, is one of the most dangerous pathogens transmitted from the livestock to humans. The...     

Wolbachia in scale insects: a distinct pattern of infection frequencies and potential transfer routes via ant associates

Wolbachia is one of the most successful endosymbiotic bacteria of arthropods. Known as the ‘master of manipulation’, Wolbachia can induce a wide range of phenotypes in its host that can have far-reaching ecological and evolutionary consequences and may be exploited for disease and pest control. However, our knowledge of Wolbachia's distribution and the infection rate is unevenly distributed across arthropod groups such as scale insects. We fitted a distribution of within-species prevalence of Wolbachia to our data and compared it to distributions fitted to an up-to-date dataset compiled from surveys across all arthropods. The estimated distribution parameters indicate a Wolbachia infection frequency of 43.6% (at a 10% prevalence threshold) in scale insects. Prevalence of Wolbachia in scale insects follows a distribution similar to exponential decline (most species are predicted to have low prevalence infections), in contrast to the U-shaped distribution estimated for other taxa (most species have a very low or very high prevalence). We observed no significant associations between Wolbachia infection and scale insect traits. Finally, we screened for Wolbachia in scale insect's ecological associates. We found a positive correlation between Wolbachia infection in scale insects and their ant associates, pointing to a possible route of horizontal transfer of Wolbachia.