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Robust, environment-friendly Al-POSS-NH2 exhibits reusable homogeneous bifunctional catalytic performance towards one-pot tandem reactions due to the synergism and compartmentalization between Lewis acidic aluminium and Brønsted basic amine sites.

Diet has been implicated in cardiovascular inflammation and the development of cardiovascular disorders. Several studies have correlated the dietary pattern with cardiovascular disease incidences. Especially high carbohydrate diet consists of refined starches, sugar, and saturated and trans-fatty acids shown to cause vascular inflammation and its related CVDs. To modify or prevent CVD complications, studies have highlighted and recommended a dietary pattern rich in protein and fibers with low carbohydrates. However, the long term effects of these low carbohydrate diets have not been analysed. Further, the diet consumed in Asian countries is rich in spices and they are loaded with antioxidants. Hence, this has to be reviewed thoroughly to conclude on the role of antioxidants in preventing CVDs. Therefore, in this chapter diet-induced inflammation, the role of low carbohydrate and high fat/protein diets in preventing vascular inflammation and their long term effects on health and the usefulness of antioxidants in preventing cardiovascular diseases will be reviewed elaborately.

Tolosa-Hunt Syndrome is characterised by headache and ophthalmoplegia due to involvement of third, fourth, sixth cranial nerve. The exact aetiology is not known. MRI brain is diagnostic test of choice. Treatment is mainly using corticosteroids. Prognosis is good with rapid recovery from headache and opthalmoplegia. There are only few case reports Tolosa-Hunt Syndrome in children. Keywords: Tolosa ­Hunt Syndrome, Opthalmoplegia, headache

Spectroscopic and structural properties of hydroxyl group based structural isomers such as catechol, resorcinol and hydroquinone have been investigated by FT-IR, FT-Raman, NMR and UV-Vis analytical techniques with the help of quantum chemical calculations. The electronic structure of benzenediol isomers have been optimized with complete relaxations on the potential energy surfaces and structure of these isomers were predicted with different point group symmetries. The intra- and inter-molecular interactions have been studied by natural bond orbital (NBO) and Hirshfeld surface analysis. In addition, the frontier molecular orbital (FMO), nonlinear optical (NLO), potential energy surface (PES) scan, dimer formation, direction of the dipole moment and influences of hydrogen bonding have been analyzed to gain better insight into the benzenediol isomers.

An essential biochemical indicator L-pipecolinic acid for diagnosis of chronic diseases like peroxisomal disorder has been identified for the first time from Calotropis gigantea flowers using GC-MS method. The monomer and dimeric form of L-pipecolinic acid have been simulated using DFT methods and compared structural and spectroscopic properties with aid of spectroscopic tools. A detailed vibrational analysis on structural confirmation of the L-pipecolinic acid has been done and confirmation of carbon atoms with number of peaks in a specific range of wavenumbers in observed spectra were discussed. Vibrational modes of monomer and dimer have been compared and hydrogen bonding of dimer has been discussed. Frontier molecular orbitals, density of state and electronic transitions of the L-pipecolinic acid have been done using TD-DFT calculations. The biological activity of L-pipecolinic acid were carried out using molecular docking studies to identify the hydrogen bond distances, hydrophobic interactions, docking score and glide energy. In addition, natural bond orbital (NBO), nonlinear optical (NLO), molecular electrostatic potential energy surfaces (MESP) and thermo dynamical parameters were calculated.

For past few decades there is tremendous growth in science and technology which demands new materials. To meet such demands for materials, the world’s focus is towards emerging and promising field of Composite materials, the reason being is that composite materials are light weight and high strength to weight ratio when compared to most conventional metals. The main purpose of this paper is to investigate tensile and impact property of Aramid with natural fiber composite. Kevlar being the main reinforcement along with Neem/Kenaf and matrix is Epoxy resin. The main reason of choosing Kevlar as main reinforcement as it has good strength, high impact and high energy absorption capacity but Kevlar being quiet costlier so Kenaf and Neem is used alternatively to reduce the cost and to replace and substitute the Kevlar with natural fibers without affecting the impact resistance property. Mechanical properties such as tensile, impact are found and the results are plotted.

A collection of 3,5-disubstituted pyrazoles are constructed by the oxidative [3+2] cycloaddition of electron deficient terminal olefins with α-diazoesters and amides in the presence of Oxone and cetyltrimethyl ammonium bromide. The highlights of this protocol are; (i) shorter reaction time (ii) moderate to excellent yield (iii) good regioselectivity.

Spectroscopic properties of tropicamide have been characterized by FT-IR, FT-Raman, NMR and UV–Vis analytical techniques with the help of high level quantum chemical calculations. In addition to gain better insight on structural features of title molecule, some other interesting molecular properties such as potential energy surface, HOMO-LUMO energy, mulliken atomic charge distribution, molecular electrostatic potential energy surfaces and thermo dynamical parameters were calculated. The obtained experimental and theoretical results show an excellent correlation, which gives the structural contribution for the better understanding in the field of spectroscopy.

The structure of 4-Hydroxy-3-methoxycinnamaldehyde (4H3MC) has been analyzed by spectroscopic and theoretical investigations. The vibrational spectral analysis of title compound was characterized by FT-IR and FT-Raman in the mid IR region. The 1H and 13C NMR chemical shifts of title compound were recorded at 300 K in DMSO solution. The HOMO-LUMO energy was calculated for the molecule. The Global reactivity descriptors and molecular electrostatic surface potential (MESP) were obtained to get better insight on charge density distribution. Thermodynamic parameters such as heat capacity (C), entropy (S), enthalpy changes (H) also determined for the title compound at different temperatures. NPA and MPA charge distribution was investigated with the help of quantum chemical calculations. The optimized bond lengths, bond angles, vibrational wave numbers, chemical shift and electronic transitions showed the best agreement with the experimental results. The biological activites were carried out using PASS online data base prediction and hence, these molecules could be potential selective inhibitors of JAK2 that can be experimentally validated and their backbone structural scaffold could serve as building blocks in designing drug-like molecules for JAK2. Hence, the above docking study indicate that the binding affinity and hydrogen bond interactions of these molecule with respect to amino residues can be supportive evidence for the further studies in designing structure-based JAK2 kinase inhibitors may be of significant therapeutic importance.

Spectroscopic properties of 4‑hydroxy carbazole have been characterized by analytical spectroscopic techniques with help of high level quantum chemical calculations. For the structural confirmation and to gain better insight on 4‑hydroxy carbazole, the structural properties, vibrational assignments, chemical shifts, electronic properties and other molecular parameters were determined and comprehensively discussed. The molecular electrostatic potential surfaces (MESP) have been generated to isolate the reactive sites for electron rich and electron poor regions in this compound, and additionally confirmed with Mullikan atomic charge distribution analysis. The obtained experimental and theoretical results show an excellent correlation to confirm the molecular structure of 4‑hydroxy carbazole.

IoT is a technological exemplar with a vision of “Everything is connected” enabling everyone to publish their generated data collected from different heterogeneous and homogenous systems onto the web. The basic concept of IoT is connectivity, a set of physical objects that use network support to exchange data. These objects can be software, boards, sensors, etc. In the real end to end network deployment, IoT is a platform and cloud is one part of it. In order to turn the IoT vision into reality high reliability, security and QoS are required to support the communications between the homogenous and heterogeneous networks. The security and QoS are critical factors in the real End to End topology. In this article, the authors proposed the various challenges for IoT security, and IoT routing between the edge and cloud.

In the present work, a crystallization-induced strontium-bioactive material, with a composition similar to Bioglass 45S5 system, was obtained using a sol-gel-assisted microwave method with nanorod morphologies of 30-80 nm in size. The effect of crystallization induced in the glass network, and its influence on the bioactivity and mechanical properties of bone and dentin regeneration, were the main novel findings of this work. Rietveld analysis of X-ray diffraction spectra showed the best fit with sodium (combeite, Na2Ca2Si3O9) and calcium (clinophosinaite, Ca2Na6O14P2Si2; calcium strontium silicate, Ca1.5O4SiSr0.5; and calcium carbonate, CaCO3) enriched crystal systems. Multinuclear solid-state NMR studies provided detailed atomistic insight into the presence of crystalline mineral phases in the bioactive material. The dentin matrix and antibacterial studies showed good results for 5% strontium-substituted calcium compared with basic 45S5 composition due to its smaller particle size (30 nm), which suggested applications to dentin regeneration. Simulation studies have been demonstrated with clinophosinaite crystal data from the XRD spectra, with the glycoprotein salivary metabolites also showing that 5% strontium-substituted calcium has a higher binding affinity for the salivary compound, which is suitable for dentin regeneration applications. In vitro apatite formation studies showed that this material is suitable for bone regeneration applications.

The successful completion of a construction project highly depends on the labourefforts and performance. In developing countries like Sri Lanka, the most important challenge faced by the construction industry is the low performance of labour operations. Sources reveal that the knowledge, skills and abilities (KSAs) of labourers significantly affect the performance of labour in theconstruction projects. This study is aimed to identify the critical KSAs of labourers which highly influence the performance of building construction projects in Sri Lanka. The significant KSAs of labourers were initially identified using qualitative thematic analysis method through a comprehensive literature review and a series of structured interviews conducted among construction experts in Sri Lanka. Using the snowball sampling method, a questionnaire survey was carried out among building construction projects in Sri Lanka to measure the severities of these KSAs on the performance of construction. A total of 154 contractors responded to this survey. The severities of the KSAs were measured by calculating their Relative Importance Index (RII) values. Overall, 13 knowledge areas and 28 skills/abilities of labourers were identified as critical based on their RII values. The results show that the industry should have more focus on improving the work-related cognitive and self-management skills of the labourers than their transferable and technical skills. The validity and reliability of the findings were ensured using relevant statistical tests. There were no significant differences found between the perceptions of the different levels of working categories on the identified KSAs. It is highly recommended to consider the critical KSAs identified in this study, when current practices are upgraded for construction labour force in the industry. The findings of this study are expected to be very useful to the Sri Lankan construction industry as well as other developing construction industries in similar scenarios.

Background:An 83-year-old male presented to the infectious diseases team with intermittent fevers associated with tension headaches, malaise and fatigue for two years, with recent worsening. He had noted a progressive decline in his mobility over the past year following replacement of his right knee for osteoarthritis. His past medical history included atopic eczema, malaria and bilateral cataract extractions.On examination, he had a widespread non-scaly annular urticated rash. He had persistently raised inflammatory markers (CRP 40mg/L, ESR 82mm/hour), normocytic anaemia (Hb 102 g/L, MCV 101.9 fL), lymphopenia (0.70 x10^9/L), fluctuating eosinophilia (0.88-1.25 x10^9/L) and a mildly elevated lactate dehydrogenase (243IU/L). A thorough work up for pyrexia of unknown origin showed no evidence of infection/ vasculitis/ immune pathology. The only positive finding was prior exposure to schistosomiasis, treated with a single dose of praziquantel. An echocardiogram and serial PET-CT scans were normal. Given the deterioration in mobility since the right knee replacement, an MRI knee was performed, and cobalt/ chromium levels to look for allergic responses to the prosthesis, but these tests did not reveal any findings of significance.An initial haematology work-up did not identify an abnormality of concern (screening for a myeloproliferative neoplasm including BCR-ABL studies were negative and mast cell tryptase was not elevated). Due to a worsening skin rash, he was reviewed by dermatology where a skin biopsy showed features of superficial neutrophilic dermatosis which can be observed with Sweet’s syndrome. However, it was felt that this was an unlikely explanation for the persistent systemic symptoms. He proceeded to a bone marrow biopsy which showed reactive features including vacuolation of myeloid precursors with normal cytogenics.During follow up appointments, the patient described new recurrent violaceous patches with episodes of inflammation of the pinna of the ear, suggesting a diagnosis of relapsing polychondritis and so the patient was started on high dose prednisolone (80mg per day [1mg per kg]) and referred for rheumatological assessment. He had an excellent response to prednisolone (fever, ear swelling and rash subsided). The overlapping features of relapsing polychondritis and Sweet’s syndrome in an elderly man suggested a diagnosis of VEXAS (vacuoles, E1 enzyme, X-linked, autoinflammatory and somatic) syndrome. The prednisolone dose was rapidly reduced to 10mg per day and the patient was commenced on methotrexate, as a steroid-sparing agent. Further blood tests have been sent for genetic analysis for VEXAS syndrome but results are pending.Objectives:N/AMethods:N/AResults:N/AConclusion:VEXAS syndrome is a newly identified genetically defined syndrome, described by Beck et al in October 2020 consisting of somatic mutations in the UBA1 gene, affecting bone marrow stem cells. In a study of 25 patients with this mutation, diagnostic/ classification criteria for relapsing polychondritis (n=15), Sweet’s syndrome (n=8), polyarteritis nodosa (n=3) or giant cell arteritis (n=1) were met and patients often had severe refractory disease with overlapping systemic inflammatory and haematologic features. Features of VEXAS include the presence of vacuoles in myeloid cells, somatic mutations in the UBA1 (ubiquitin-activating enzyme) gene, X-linkage (therefore only occurring in males), in older people with autoinflammatory syndromes. Although VEXAS syndrome is a relatively rare condition, it was a relevant consideration in this case.References:[1]Beck et al. Somatic Mutations in UBA1 and Severe Adult-Onset Autoinflammatory Disease. N Engl J Med 2020; 383:2628-2638. DOI: 10.1056/NEJMoa2026834Disclosure of Interests:None declared

5-(hydroxymethyl)-2-furaldehyde is a biologically important compound, which is characterized in spectroscopic analytical techniques with benefit of high-level quantum chemical calculations. The optimized molecular geometry, vibrational properties, electronic properties, and chemical shifts of 5-(hydroxymethyl)-2-furaldehyde were simulated via Density Functional Theory (DFT) active with suitable basis sets. Furthermore, Hirshfeld surface analysis, ionization potential, electronic affinities, natural bond orbitals (NBO), molecular electrostatic potential energy surfaces (MESP) in addition thermo dynamical parameters of 5-(hydroxymethyl)-2-furaldehyde were calculated and comprehensively discussed. The experimental and theoretical findings of 5-(hydroxymethyl)-2-furaldehyde were shown excellent coincidence, by this means of confirming the molecular structure.

Chiral sulfoxide based smart drug modafinil were studied experimentally and theoretically. Vibrational spectra were recorded in the mid IR region and electronic spectra were recorded in UV–Visible region. The molecular geometry, vibrational spectra, magnetic spectra and electronic spectra were simulated using Density Functional Theory (DFT) employed with B3LYP/6–311++G(d,p) basis set. The molecular geometry optimization, vibrational frequencies, chemical shifts and solvent effect on electronic properties were reported. The intermolecular interactions have been studied by Hirshfeld surface analysis. There is good agreement was found between calculated and observed values, thereby to confirm the molecular structure of modafinil.

A collection of 1,2,3-triazole fused benzooxazepine and benzodiazepine analogues was prepared by one pot azide substitution and intramolecular azide-olefin oxidative cycloaddition sequence under metal-free conditions.

Cross-linked polymer (CLP) composed of poly(ethylene glycol) methyl ether acrylate and poly(ethylene glycol) diacrylate has been used in synthesizing gel electrolyte. A set of electrolyte samples was synthesized using gel casting method by varying the weight percentage ratio of cross-linked polymers from 2–14 % in an incremental order (2 %) with respect to poly (ethylene oxide) (PEO) and evaluated its performance by employing in the fabrication of dye-sensitized solar cells. The synthesized polymer was subjected to different analytical techniques such as NMR, TGA, DSC, GPC, and FTIR to confirm the materials. The molecular weight of the CLP has been measured using GPC and the obtained value is found to be 3.655 KDa with polydispersity of 1.94. The CLP-PEO gel electrolyte with 10 % weight ratio has obtained the highest ionic conductivity of 3.07 × 10−6 S/cm−1 at room temperature and best photo-conversion efficiency of 5.1 % was achieved for the same.

The density, viscosity and ultrasonic velocity measurements were carried out in aqueous diethylene glycol (DEG) solutions at different concentrations and temperatures to illustrate the hydrogen bonding interactions of DEG with water. The main acoustic parameters such as isentropic compressibility ( β s ), acoustic impedance (Z), hydration number ( H n ), intermolecular free length ( L f ), classical sound absorption ( α / f 2 ) class and shear relaxation time ( τ ) were calculated based on the experimentally measured values. These parameters have been utilized to study the solute–solvent interactions in aqueous DEG solutions. Further, these results suggest that the clusters of likely complex DEG molecule form hydrogen bonding with five water molecules in aqueous solution. The quantum chemical calculations were also performed to study the hydrogen bonding interactions between DEG in g − g + t–tg − t conformation and five water molecules. Computations have been done by DFT method at B3LYP/6-311 + g(d,p) level of theory to study the equilibrium structure of DEG monomer in gas phase, DEG–(water) 5 interacting complex in gas and solvation phases and the vibrational frequency shift due to formation of intermolecular hydrogen bonding. The solvation phase study was carried out using Onsager's reaction field model in water solvent. The computed and scaled vibrational frequencies are in good agreement with the main features of the experimental spectrum when five water molecules are considered explicitly with DEG in g − g + t–tg − t conformation. The parameters such as optimization energy ( E total ), hydrogen bond length and dipole moment ( μ m ) of the interacting complex are also presented and discussed within the light of solute–solvent interactions.

This study was carried out to determine the effect of herbal medication on the clinical status of HIV infected persons especially on their CD4+ T lymphocyte count and viral load. The toxicity of the medication was also studied. 25 HIV positive individuals were taken for the study. They were treated with a herbal formulation developed in our centre, for one year. Patients were evaluated for their clinical status every month and CD4+ T lymphocyte and viral load every six months. Other parameters assessed were body weight, hematological analysis and hepatic and renal function tests. Body weight was found to be increased in 20 patients out of 25 who have undergone treatment. CD4+T lymphocyte count was increased in 15 patients and viral load was decreased in 20 patients. In six patients viral load was undetectable range. Administration of these medications significantly reduced, elevated interferon-? and tumor necrosis factor in HIV patients. Medication did not produce any toxicity in HIV patients, as it did not show any significant change in hepatic function, renal function and haematology. Administration of herbal preparation was found to reduce clinical symptoms produced by HIV infection. This herbal formulation was found useful therapeutically for the management of HIV infection and did not produce any toxicity.

IntroductionChildhood abuse has been reported as a precursor and maintaining factors for adult psychiatric disorders. Childhood physical abuse, neglect and sexual abuse have been independently reported in women with depression. There is a serious dearth of literature on the incidence of childhood abuse among women with depression from India.Objectives & aimsWe investigated and compared the incidence of childhood abuse (overall) – physical, emotional and sexual (individual components)- among women seeking treatment for unipolar depression (UD) compared to healthy women (HW).MethodsWe compared the data of women diagnosed with UD (n = 134) from a larger pool of women seeking treatment for psychiatric disorders from our hospital (n = 609) with HW (n = 100) for the purpose of this study. The participants were screened using the MINI International Neuropsychiatric Interview (MINI) and for childhood abuse using the ISPCAN Child Abuse Screening Tool - Retrospective (ICAST)-R. The incidence of childhood abuse between the two groups was compared using the Chi-squared test.ResultsThe UD women have significantly more childhood emotional abuse than HW (69.5% vs 30.5%; χ2 = 4.819, P < 0.05). There was no statistically significant difference between the two groups on overall abuse, physical or sexual abuse (all P > 0.16).ConclusionsConsistent with world literature, significantly more childhood emotional abuse was seen among Indian women with UD compared to HW. It is likely that that repeated emotional abuse in childhood leads to negative attributions among children, later getting generalised to life events resulting in depression in adulthood.Disclosure of interestThe authors have not supplied their declaration of competing interest.

Chiral Lewis bases facilitated the synthesis of highly functionalized spirooxindoles containing ?-exo-methylene-?-butyrolactones in high yields (76-92 %) and excellent enantioselectivities (up to 98 % ee) at ambient temperature. � 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.