Molecular dynamic simulation and inhibitor prediction of cysteine synthase structured model as a potential drug target for trichomoniasis

In our presented research, we made an attempt to predict the 3D model for cysteine synthase (A2GMG5-TRIVA) using homology-modeling approaches. To investigate deeper into the predicted structure, we further performed a molecular dynamics simulation for 10 ns and calculated several supporting analysis for structural properties such as RMSF, radius of gyration, and the total energy calculation to support the predicted structured model of cysteine synthase. The present findings led us to conclude that the proposed model is stereochemically stable. The overall PROCHECK G factor for the homology-modeled structure was -0.04. On the basis of the virtual screening for cysteine synthase against the NCI subset II molecule, we present the molecule 1-N, 4-N-bis [3-(1H-benzimidazol-2-yl) phenyl] benzene-1,4-dicarboxamide (ZINC01690699) having the minimum energy score (-13.0 Kcal/Mol) and a log P value of 6 as a potential inhibitory molecule used to inhibit the growth of T. vaginalis infection. © 2013 Satendra Singh et al

Human leptospirosis in patients with undifferentiated acute febrile illness in a tertiary care hospital in New Delhi

Background: Leptospirosis is an important cause of febrile illness with a widespread global distribution. Although endemic in the southern and western states of India, its true incidence in the northern states of the country remains underreported. The main objective of this study was to estimate the seropositivity of infections by Leptospira in patients presenting with undifferentiated acute fever, in a tertiary care hospital in New Delhi.Methods: This prospective observational study was conducted from November 2016 to March 2018 in a tertiary care hospital in New Delhi. Blood samples of the patients (n=370) having fever for more than one week and seronegative for typhoid, dengue, chikungunya and malaria were subjected to Leptospira IgM ELISA (DRG International Inc., USA). Data was analyzed using statistical software SPSS version 21.Results: Out of 370 patients, 142 (38.4%) were males and 228 (61.6%) were females; the mean age was 32.18 years. The most common symptom was headache (55.5%) and icterus (55.55%) whereas increased ALT/AST was the most common laboratory finding (88.8%) followed by anaemia (77.7%). On employing Leptospira IgM ELISA, 2.43% (9 cases, n=370) were strongly reactive (>1.0 OD) whereas 15.1% (56 cases) were weakly reactive (1.15-1.00 OD).Conclusions: There is a need to increase awareness and suspicion regarding diagnosis of leptospirosis. A positive IgM ELISA when correlated with patient’s clinical profile and epidemiological factors can aid in the timely diagnosis and treatment of these infections.

Nanomaterials based Decontamination Formulation for use in Personal Decontamination Kit Against Chemical Warfare Agents

Present paper relates to nanomaterials based decontamination formulation made up of TiO2, MgO, and ZnO nanoparticles for the use against chemical warfare agents. This decontamination formulation was prepared by mixing 90 per cent of TiO2 nanoparticles of 5-15 nm size range, 8 per cent of MgO nanoparticles of 5-15 nm size range, and 2 per cent of ZnO nanoparticles of 20-30 nm size range. Prepared formulation exhibited 98-99 per cent of physical removal efficiency against contaminated glass, rubber, painted metal, metal surfaces. It efficiently removed chemical warfare agents from contaminated skin thus ameliorating chances of fatality which is expected due to skin penetrated chemical warfare agents. It also chemically degraded 97 per cent of sulphur mustard in 24 h, 99.9 per cent of sarin in 2 h, respectively unlike Fuller’s earth which chemically degraded only 63 per cent of sulphur mustard and 59 per cent of sarin in 24 h

24 Hours chronomics of ambulatory blood pressure and its relation with circadian rhythm of 6-sulfatoxy melatonin in night shift health care workers

Background: Night shift workers have altered circadian pattern of blood pressure/heart rate and hormones like melatonin and cortisol. Due to this variation, night shift worker suffers from various cardiovascular disorders and hormonal disturbances.Methods: The Present study was aimed to investigate the effects of rotating night shift on 24 hours chronomics of BP/HR and its relation with 6-sulfatoxy melatonin levels. 62 healthy nursing professionals, aged 20-40 year, performing day and night shift duties were recruited. Each month scheduled to continuous 9 days night shift (12 hours in regular 9 nights, from 20:00 to 08:00); after 9 days night shift they perform remaining duties in day shift and 4 days off in each month.Results: Ambulatory BP and HR were recorded at every 30 min intervals in day time and each hour in night time synchronically with circadian pattern of 6 sulfatoxy melatonin during shift duties. Highly Significant difference was found in double amplitude (2DA) of blood pressure between night and day shift (p<0.001). In night shift, hyperbaric index (HBI) of mean systolic blood pressure was found to be increased at 00-03 am (midnight) while during day shift, peak was found at 06-09 am. Peak melatonin was to be found in early morning as compared to mid night in both the shift.Conclusions: The present study concluded that the desynchronization was appeared during night shift and entrainment of circadian rhythm in the day shift.

Analysis of Stability and G × E Interaction of Rice Genotypes across Saline and Alkaline Environments in India

Genotype × environment (G × E) interaction effects are of special interest for identifying the most suitable genotypes with respect to target environments, representative locations and other specific stresses. Twenty-two advanced breeding lines contributed by the national partners of the Salinity Tolerance Breeding Network (STBN) along with four checks were evaluated across 12 different salt affected sites comprising five coastal saline and seven alkaline environments in India. The study was conducted to assess the G × E interaction and stability of advanced breeding lines for yield and yield components using additive main effects and multiplicative interaction (AMMI) model. In the AMMI1 biplot, there were two mega-environments (ME) includes ME-A as CARI, KARAIKAL, TRICHY and NDUAT with winning genotype CSR 2K 262; and ME-B as KARSO, LUCKN, KARSA, GOA, CRRI, DRR, BIHAR and PANVE with winning genotypes CSR 36. Genotypes CSR 2K 262, CSR 27, NDRK 11-4, NDRK 11-3, NDRK 11-2, CSR 2K 255 and PNL 1-1-1-6-7-1 were identified as specifically adapted to favorable locations. The stability and adaptability of AMMI indicated that the best yielding genotypes were CSR 2K 262 for both coastal saline and alkaline environments and CSR 36 for alkaline environment. CARI and PANVEL were found as the most discernible environments for genotypic performance because of the greatest GE interaction. The genotype CSR 36 is specifically adapted to coastal saline environments GOA, KARSO, DRR, CRRI and BIHAR and while genotype CSR 2K 262 adapted to alkaline environments LUCKN, NDUAT, TRICH and KARAI. Use of most adapted lines could be used directly as varieties. Using them as donors for wide or specific adaptability with selection in the target environment offers the best opportunity for widening the genetic base of coastal salinity and alkalinity stress tolerance and development of adapted genotypes. Highly stable genotypes can improve the rice productivity in salt-affected areas and ensure livelihood of the resource poor farming communities

Design and Characteristics of Hydroxyapatites: Effect of Radiation

Hydroxyapatites single crystals have been investigated their applications as the laser host material. Czochralksi and flux growth methods have been utilized to achieve single crystals. Because of their bioactivities with tissues these have attracted interest for bone applications. For low temperature processing we have used several techniques. We utilized some organic melt and oriented the grains by the directional solidification method. This organic treated material has different characteristics than coarsened oxide materials. Our approach involved low temperature processing using nano-engineered powders of the material system MgO-Na2O-K2O-CaO-SrO-SiO2 and also borates were processed by sintering and grain growth. Our results indicate that substitution of calcium and strontium with some other elements such as gallium and magnesium have great potential to improve the mechanical properties of bones

Design and Characteristics of Hydroxyapatites: Effect of Radiation

We have prepared silicate based hard materials and have processed it with organic flux. Because of the bioactivities of hydroxyapatites with tissues, this class of materials have attracted interest for bone applications. We have utilized low temperature processing techniques. Organic melt was used and the directional solidification method to cast the shaped sample. This organic treated material has different characteristics than coarsened oxide materials. Our approach involved low temperature processing using nano and micron sized powders of the material system Na2O-K2O-CaO- MgO-Ga2O3-SiO2, and titanates were processed by sintering and grain growth. Our results indicate that substitution of gallium and magnesium or titanium with some variation in processing methods have great potential to improve the glassy characteristics without decreasing the mechanical properties of bones. Effect of radiation on bone was studied by exposing with commercially available Cs137 gamma ray source. It was observed that electrical resistivity increased due to radiation exposure for this system

Physics Potential of the ICAL detector at the India-based Neutrino Observatory (INO)

The upcoming 50 kt magnetized iron calorimeter (ICAL) detector at the India-based Neutrino Observatory (INO) is designed to study the atmospheric neutrinos and antineutrinos separately over a wide range of energies and path lengths. The primary focus of this experiment is to explore the Earth matter effects by observing the energy and zenith angle dependence of the atmospheric neutrinos in the multi-GeV range. This study will be crucial to address some of the outstanding issues in neutrino oscillation physics, including the fundamental issue of neutrino mass hierarchy. In this document, we present the physics potential of the detector as obtained from realistic detector simulations. We describe the simulation framework, the neutrino interactions in the detector, and the expected response of the detector to particles traversing it. The ICAL detector can determine the energy and direction of the muons to a high precision, and in addition, its sensitivity to multi-GeV hadrons increases its physics reach substantially. Its charge identification capability, and hence its ability to distinguish neutrinos from antineutrinos, makes it an efficient detector for determining the neutrino mass hierarchy. In this report, we outline the analyses carried out for the determination of neutrino mass hierarchy and precision measurements of atmospheric neutrino mixing parameters at ICAL, and give the expected physics reach of the detector with 10 years of runtime. We also explore the potential of ICAL for probing new physics scenarios like CPT violation and the presence of magnetic monopoles.Comment: 139 pages, Physics White Paper of the ICAL (INO) Collaboration, Contents identical with the version published in Pramana - J. Physic

On the optical properties of Ag^{+15} ion-beam irradiated TiO_{2} and SnO_{2} thin films

The effects of 200-MeV Ag^{+15} ion irradiation on the optical properties of TiO_{2} and SnO_{2} thin films prepared by using the RF magnetron sputtering technique were investigated. These films were characterized by using UV-vis spectroscopy, and with increasing irradiation fluence, the transmittance for the TiO_{2} films was observed to increase systematically while that for SnO_{2} was observed to decrease. Absorption spectra of the irradiated samples showed minor changes in the indirect bandgap from 3.44 to 3.59 eV with increasing irradiation fluence for TiO_{2} while significant changes in the direct bandgap from 3.92 to 3.6 eV were observed for SnO_{2}. The observed modifications in the optical properties of both the TiO_{2} and the SnO_{2} systems with irradiation can be attributed to controlled structural disorder/defects in the system.Comment: 6 pages, ICAMD-201