Evaluation of the Aptima HIV-1 Quant Dx Assay for HIV-1 RNA Quantitation in Different Biological Specimen Types.

The search for a cure for HIV infection has highlighted the need for increasingly sensitive and precise assays to measure viral burden in various tissues and body fluids. We describe the application of a standardized assay for HIV-1 RNA in multiple specimen types. The fully automated Aptima HIV-1 Quant Dx assay (Aptima assay) is FDA cleared for blood plasma HIV-1 RNA quantitation. In this study, the Aptima assay was applied for the quantitation of HIV RNA in peripheral blood mononuclear cells (PBMCs; n = 72), seminal plasma (n = 20), cerebrospinal fluid (CSF; n = 36), dried blood spots (DBS; n = 104), and dried plasma spots (DPS; n = 104). The Aptima assay was equivalent to or better than commercial assays or validated in-house assays for the quantitation of HIV RNA in CSF and seminal plasma. For PBMC specimens, the sensitivity of the Aptima assay in the detection of HIV RNA decayed as background uninfected PBMC counts increased; proteinase K treatment demonstrated some benefit in restoring signal at higher levels of background PBMCs. Finally, the Aptima assay yielded 100% detection rates of DBS in participants with plasma HIV RNA levels of ≥35 copies/ml and 100% detection rates of DPS in participants with plasma HIV RNA levels of ≥394 copies/ml. The Aptima assay can be applied to a variety of specimens from HIV-infected subjects to measure HIV RNA for studies of viral persistence and cure strategies. It can also detect HIV in dried blood and plasma specimens, which may be of benefit in resource-limited settings.

Evaluation of Hologic Aptima HIV-1 Quant Dx Assay on the Panther System on HIV Subtypes.

Quantitation of the HIV-1 viral load in plasma is the current standard of care for clinical monitoring of HIV-infected individuals undergoing antiretroviral therapy. This study evaluated the analytical and clinical performances of the Aptima HIV-1 Quant Dx assay (Hologic, San Diego, CA) for monitoring viral load by using 277 well-characterized subtype samples, including 171 cultured virus isolates and 106 plasma samples from 35 countries, representing all major HIV subtypes, recombinants, and circulating recombinant forms (CRFs) currently in circulation worldwide. Linearity of the Aptima assay was tested on each of 6 major HIV-1 subtypes (A, B, C, D, CRF01_AE, and CRF02_AG) and demonstrated an R(2) value of ≥0.996. The performance of the Aptima assay was also compared to those of the Roche COBAS AmpliPrep/COBAS TaqMan HIV-1 v.2 (CAP/CTM) and Abbott m2000 RealTime HIV-1 (RealTime) assays on all subtype samples. The Aptima assay values averaged 0.21 log higher than the CAP/CTM values and 0.30 log higher than the RealTime values, and the values were >0.4 log higher than CAP/CTM values for subtypes F and G and than RealTime values for subtypes C, F, and G and CRF02_AG. Two samples demonstrated results with >1-log differences from RealTime results. When the data were adjusted by the average difference, 94.9% and 87.0% of Aptima results fell within 0.5 log of the CAP/CTM and RealTime results, respectively. The linearity and accuracy of the Aptima assay in correctly quantitating all major HIV-1 subtypes, coupled with the completely automated format and high throughput of the Panther system, make this system well suited for reliable measurement of viral load in the clinical laboratory.

Enhancing fermentable sugar yield from cassava pulp for bioethanol production: microwave-coupled enzymatic hydrolysis approach.

Cassava pulp, a potential biological feedstock for ethanol production has been subjected to microwave-assisted alkali pretreatment and microwave-coupled enzymatic hydrolysis. Microwave pretreatment may be a good alternative as it can reduce the pretreatment time and improve the enzymatic activity during hydrolysis. Liquid to solid ratio for the pretreatment of cassava pulp was found to be 20:1. Cassava pulp was pretreated at various NaOH concentration, microwave temperature and gave maximum yield of reducing sugar with 1.5% NaOH at 90 °C in 30 min than conventional alkali pretreatment after enzymatic hydrolysis. The subsequent enzymatic saccharification of pretreated cassava pulp using α amylase dosage of 400 IU at microwave temperature of 90 °C resulted in highest reducing sugar yield of 723 mg/g pulp. Microwave-assisted alkali pretreatment improved the enzymatic saccharification of cassava pulp by increasing its accessibility to hydrolytic enzymes. Microwave-assisted alkali pretreatment and microwave-coupled enzymatic hydrolysis are found to be efficient for improving the yield of reducing sugar.

GABAA-R α4 subunits are required for the low dose locomotor stimulatory effect of alphaxalone, but not for several other behavioral responses to alphaxalone, etomidate or propofol.

γ-Aminobutyric acid type A receptors (GABAA-Rs) are considered to be the primary molecular targets of injectable anesthetics such as propofol, etomidate and the neurosteriod, alphaxalone. A number of studies have sought to understand the specific GABAA-R subtypes involved in the mechanism of action of these three drugs. Here, we investigated the role of α4-subunit containing GABAA-Rs in the neurobehavioral responses to these drugs. Drug responses in α4 subunit knockout (KO) mice were compared to wild type (WT) littermate controls. While etomidate and propofol are currently used as injectable anesthetics, alphaxalone belongs to the class of neurosteroid drugs having anesthetic effects. Low dose effects of etomidate and alphaxalone were studied using an open field assay. The moderate and high dose effects of all three anesthetics were measured using the rotarod and loss of righting reflex assays, respectively. The locomotor stimulatory effect of alphaxalone was reduced significantly in α4 KO mice compared to WT controls. Neither the low dose sedating effect of etomidate, nor the moderate/high dose effect of any of the drugs differed between genotypes. These results suggest that α4 subunit-containing GABAA-Rs are required for the low dose, locomotor stimulatory effect of alphaxalone but are not required for the sedating effect of etomidate or the moderate/high dose effects of etomidate, propofol or alphaxalone on motor ataxia and loss of righting reflex.

3-Nitro-phenol-1,3,5-triazine-2,4,6-tri-amine (2/1).

The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitro-phenol mol-ecules. The mean planes of the 3-nitro-phenol mol-ecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4) and 88.36 (5)°. In the crystal, mol-ecules are linked via O-H⋯N, N-H⋯N and N-H⋯O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.9823 (9) Å].

2,4,6-Tri-amino-1,3,5-triazin-1-ium 3-(prop-2-eno-yloxy)propano-ate acrylic acid monosolvate monohydrate.

The asymmetric unit of the title salt, C3H7N6 (+)·C6H7O4 (-)·C3H4O2·H2O, contains a 2,4,6-tri-amino-1,3,5-triazin-1-ium cation, a 3-(prop-2-eno-yloxy)propano-ate anion and acrylic acid and water solvent mol-ecules in a 1:1:1:1 ratio and with each species in a general position. In the crystal, the components are linked into a supra-molecular layer in the bc plane via a combination of O-H⋯O, N-H⋯N and N-H⋯O hydrogen bonding. The crystal studied was a non-merohedral twin, the minor component contribution being approximately 26%.

Knowledgeability about organic food consumption and the factors behind it.

Introduction: The popularity of organic food is in increasing trend due to the increased existence of synthetic food worldwide. Hence it is very important to know the knowledge level of city dwellers regarding various aspects of organic food and factors associated with their awareness level. Objectives: The primary objective of this research study is to develop a standardized knowledge test to assess the knowledge level of respondents regarding organic food and find out the factors behind elevated knowledge levels. Methods: A standardized knowledge test was developed comprising 26 knowledge items and pilot tested on 42 individuals. Difficulty index, discrimination index and point biserial correlation coefficient were calculated; only 21 knowledge statements were selected out of 26. The reliability coefficient and validity were checked and found satisfactory. The final knowledge test containing 21 knowledge statements was administered to 1050 respondents from various locations of the National Capital Region (NCR)-Delhi, India. After getting the knowledge score from each individual, it was classified as very low, low, medium, high and very high knowledge level. For determining factors contributing towards enhanced knowledge level, the correlation coefficient was calculated between independent socio-economic variables of each individual and their corresponding knowledge score. Regression analysis was also performed and developed a model to depict a relationship between the dependent variable i.e. knowledge level and independent variables. Results: Standardized knowledge test depicted that a major portion of respondents (62.0%) possessed very low, low and medium levels of knowledge, whereas 23.5 and 14.5% of respondents had high and very high levels of knowledge regarding organic food. Independent variables like gender, education, family size, family income, internet, mass media exposure and social participation had a positive relationship with the knowledge level of respondents. The results of regression analysis show that education (X2), total annual income (X3), gender (X6), participation in various organizations like the club, societies, etc. (X8), health consciousness of individual (X11), perception of organic food (X13); could explain the major share of ~62.1% of the variation in dependent variable i.e. knowledge level. Conclusion: The developed standardized knowledge test for the present study was found valid and appropriate research tool for evaluating the knowledge level of urban citizens regarding organic food. The majority of respondents had a positive attitude towards organic food but possessed low to medium knowledge levels regarding organic food. Occasional awareness campaigns and capacity-building programs regarding various aspects of organic food in educational institutes, residential societies and through mass media can be beneficial to society.

Characterization of two mutations, M287L and Q266I, in the α1 glycine receptor subunit that modify sensitivity to alcohols.

Glycine receptors (GlyRs) are inhibitory ligand-gated ion channels. Ethanol potentiates glycine activation of the GlyR, and putative binding sites for alcohol are located in the transmembrane (TM) domains between and within subunits. To alter alcohol sensitivity of GlyR, we introduced two mutations in the GlyR α1 subunit, M287L (TM3) and Q266I (TM2). After expression in Xenopus laevis oocytes, both mutants showed a reduction in glycine sensitivity and glycine-induced maximal currents. Activation by taurine, another endogenous agonist, was almost abolished in the M287L GlyR. The ethanol potentiation of glycine currents was reduced in the M287L GlyR and eliminated in Q266I. Physiological levels of zinc (100 nM) potentiate glycine responses in wild-type GlyR and also enhance the ethanol potentiation of glycine responses. Although zinc potentiation of glycine responses was unchanged in both mutants, zinc enhancement of ethanol potentiation of glycine responses was absent in M287L GlyRs. The Q266I mutation decreased conductance but increased mean open time (effects not seen in M287L). Two lines of knockin mice bearing these mutations were developed. Survival of homozygous knockin mice was impaired, probably as a consequence of impaired glycinergic transmission. Glycine showed a decreased capacity for displacing strychnine binding in heterozygous knockin mice. Electrophysiology in isolated neurons of brain stem showed decreased glycine-mediated currents and decreased ethanol potentiation in homozygous knockin mice. Molecular models of the wild-type and mutant GlyRs show a smaller water-filled cavity within the TM domains of the Q266I α1 subunit. The behavioral characterization of these knockin mice is presented in a companion article (J Pharmacol Exp Ther 340:317-329, 2012).

Mechanism of action and cellular responses of HEK293 cells on challenge with zwitterionic carbon dots.

Carbon, an extremely versatile element has great demand in the field of nanoscience. Carbon-based nanostructures are exponentially increased due to its wide range of applications in biotechnological and environmental approaches; hence, its safety assessment is of greater concern. In the present study, high quantum yielding zwitterionic carbon dots were synthesized, characterized and its safety assessment at different concentration ranges (50-1600 µgmL-1) on HEK 293 cells was carried out. Cellular, mitochondrial, lysosomal integrity and ROS generation were assessed using specific fluorochromes.The key cellular event apoptosis was assessed by annexinpropidium iodide staining using imaging flow cytometry. Moreover, the mRNA levels of the apoptotic genes were determined by real-time PCR. The results revealed that the cell viability assays (MTT, NR) and mitochondrial membrane potential were altered on exposure to a higher concentration of zwitterionic CDs for 24 h. Also, annexinpropidiumiodidestaining exhibited an increased percentage of apoptotic cells upon exposure to zwitterionic CDs at higher concentrations. Further, apoptosis was confirmed by significantlyincreased expression of pro-apoptotic gene (Bax) together with decreased expression of Bcl-2/Bax ratio. Collectively, this study suggests that zwitterionic CDs induce apoptosis in HEK 293 at higher concentration and the safe range for its intended application is found to be 50-200 µg/mL.

Sickle cell disease in India: a scoping review from a health systems perspective to identify an agenda for research and action.

INTRODUCTION: Sickle cell disease (SCD) disproportionately impacts Adivasi (tribal) communities in India. Current research has focused on epidemiological and biomedical aspects but there has been scarce research on social determinants and health systems aspects. Given its fragmented distribution, resources and programmes have emerged in west and central India. This scoping review seeks to identify geographical and evidence gaps for action on SCD from a health systems lens. METHODS: We followed a scoping review protocol, using Google Scholar and PubMed for published literature. Keywords used included sickle cell anaemia/disease, health systems, tribal and India. We used Google search for grey literature. We compiled a list of 55 records (of which 35 were retained), with about half pertaining directly to India and others relevant to similar settings. Results were organised and analysed using the WHO health systems framework to identify geographical and evidence gaps. RESULTS: We found substantial literature on biomedical and clinical aspects of SCD but little on the design and implementation of programmes in community and Adivasi-specific contexts as well as on social determinants of SCD. There were regional gaps in knowledge in southern and northeast India. Wherever community-based programmes exist, they have originated in civil society initiatives and relatively limited state-led primary healthcare-based efforts pointing to weak agenda setting. CONCLUSION: Both research and action on SCD especially among tribal populations need immediate attention. While geospatial epidemiology has been well understood, gaps remain in context-specific knowledge for action in several parts, as well as evidence gaps across several health system building blocks, including governance and financing of care. Despite publication of a draft policy, delayed adoption and lapses in implementation have limited the response largely to local communities and non-governmental organisations.

Modeling and optimization of chlorophenol rejection for spiral wound reverse osmosis membrane modules.

This study shows an artificial neural network (ANN) model of chlorophenol rejection from aqueous solutions and predicting the performance of spiral wound reverse osmosis (SWRO) modules. This type of rejection shows complex non-linear dependencies on feed pressure, feed temperature, concentration, and feed flow rate. It provides a demanding test of the application of ANN model analysis to SWRO modules. The predictions are compared with experimental data obtained with SWRO modules. The overall agreement between the experimental and ANN model predicted was almost 99.9% accuracy for the chlorophenol rejection. The ANN model approach has the advantage of understanding the complex chlorophenol rejection phenomena as a function of SWRO process parameters.

Mice lacking Gad2 show altered behavioral effects of ethanol, flurazepam and gabaxadol.

Gamma-aminobutyric acid (GABA) is synthesized in brain by two isoforms of glutamic acid decarboxylase (Gad), Gad1 and Gad2. Gad1 provides most of the GABA in brain, but Gad2 can be rapidly activated in times of high GABA demand. Mice lacking Gad2 are viable whereas deletion of Gad1 is lethal. We produced null mutant mice for Gad2 on three different genetic backgrounds: predominantly C57BL/6J and one or two generations of backcrossing to 129S1/SvimJ (129N1, 129N2). We used these mice to determine if actions of alcohol are regulated by synthesis of GABA from this isoform. We also studied behavioral responses to a benzodiazepine (flurazepam) and a GABAA receptor agonist (gabaxadol). Deletion of Gad2 increased ethanol palatability and intake and slightly reduced the severity of ethanol-induced withdrawal, but these effects depended strongly on genetic background. Mutant mice on the 129N2 background showed the above three ethanol behavioral phenotypes, but the C57BL/6J inbred background did not show any of these phenotypes. Effects on ethanol consumption also depended on the test as the mutation did not alter consumption in limited access models. Deletion of Gad2 reduced the effect of flurazepam on motor incoordination and increased the effect of extrasynaptic GABAA receptor agonist gabaxadol without changing the duration of loss of righting reflex produced by these drugs. These results are consistent with earlier proposals that deletion of Gad2 (on 129N2 background) reduces synaptic GABA but also suggest changes in extrasynaptic receptor function.

Gamma-aminobutyric acid type A receptor alpha 4 subunit knockout mice are resistant to the amnestic effect of isoflurane.

BACKGROUND: General anesthesia produces multiple end points including immobility, hypnosis, sedation, and amnesia. Tonic inhibition via gamma-aminobutyric acid type A receptors (GABA(A)-Rs) may play a role in mediating behavioral end points that are suppressed by low concentrations of anesthetics (e.g., hypnosis and amnesia). GABA(A)-Rs containing the alpha4 subunit are highly concentrated in the hippocampus and thalamus, and when combined with delta subunits they mediate tonic inhibition, which is sensitive to low concentrations of isoflurane. METHODS: In this study, we used a GABA(A) alpha4 receptor knockout mouse line to evaluate the contribution of alpha4-containing GABA(A)-Rs to the effects of immobility, hypnosis, and amnesia produced by isoflurane. Knockout mice and their wild-type counterparts were assessed on 3 behavioral tests: conditional fear (to assess amnesia), loss of righting reflex (to assess hypnosis), and the minimum alveolar concentration of inhaled anesthetic necessary to produce immobility in response to noxious stimulation in 50% of subjects (to assess immobility). RESULTS: Genetic inactivation of the alpha4 subunit reduced the amnestic effect of isoflurane, minimally affected loss of righting reflex, and had no effect on immobility. CONCLUSIONS: These results lend support to the hypothesis that different sites of action mediate different anesthetic end points and suggest that alpha4-containing GABA(A)-Rs are important mediators of the amnestic effect of isoflurane on hippocampal-dependent declarative memory.

Evaluation of LAMP-based assays for carbapenemase genes.

Purpose. Rapid and accurate detection of carbapenem resistance is a critical requirement for the selection of appropriate therapy and initiation of infection control measures. Although several tests are available, their use is limited by one or more factors. Phenotypic tests are lengthy, have variable sensitivity and specificity and do not generally identify the carbapenemase. Molecular assays overcome many of these issues but cost can be a barrier to adoption, particularly in low-resource settings. To address the need for affordable, molecular tools, we have assessed the performance characteristics of loop-mediated isothermal amplification (LAMP)-based assays for the major carbapenemase genes, blaNDM, blaKPC, blaOXA-48, blaOXA-23 blaVIM and blaIMP.Methodology. The assays were validated using 1849 Gram-negative Indian clinical isolates obtained from seven hospitals and diagnostic centres.Results. The assays had diagnostic sensitivities of 98.14 %, 98.92 %, 100 %, 98.48 %, and diagnostic specificities of 98.94 %, 99.61 %, 97.42 %, 99.38 % for blaNDM, blaOXA-48, blaOXA-23 and blaVIM, respectively. Due to a low number of isolates positive for blaKPC and blaIMP, the performance characteristics of assays for these two genes could not be suitably evaluated.Conclusion. The performance characteristics suggest suitability for diagnostic and surveillance purposes.

The burden of submicroscopic and asymptomatic malaria in India revealed from epidemiology studies at three varied transmission sites in India.

Malaria in India, while decreasing, remains a serious public health problem, and the contribution of submicroscopic and asymptomatic infections to its persistence is poorly understood. We conducted community surveys and clinic studies at three sites in India differing in their eco-epidemiologies: Chennai (Tamil Nadu), Nadiad (Gujarat), and Rourkela (Odisha), during 2012-2015. A total of 6,645 subject blood samples were collected for Plasmodium diagnosis by microscopy and PCR, and an extensive clinical questionnaire completed. Malaria prevalence ranged from 3-8% by PCR in community surveys (24 infections in Chennai, 56 in Nadiad, 101 in Rourkela), with Plasmodium vivax dominating in Chennai (70.8%) and Nadiad (67.9%), and Plasmodium falciparum in Rourkela (77.3%). A proportional high burden of asymptomatic and submicroscopic infections was detected in community surveys in Chennai (71% and 71%, respectively, 17 infections for both) and Rourkela (64% and 31%, 65 and 31 infections, respectively). In clinic studies, a proportional high burden of infections was identified as submicroscopic in Rourkela (45%, 42 infections) and Chennai (19%, 42 infections). In the community surveys, anemia and fever were significantly more common among microscopic than submicroscopic infections. Exploratory spatial analysis identified a number of potential malaria hotspots at all three sites. There is a considerable burden of submicroscopic and asymptomatic malaria in malarious regions in India, which may act as a reservoir with implications for malaria elimination strategies.

Systemic Cytokine Levels Do Not Predict CD4(+) T-Cell Recovery After Suppressive Combination Antiretroviral Therapy in Chronic Human Immunodeficiency Virus Infection.

Background. Subjects on suppressive combination antiretroviral therapy (cART) who do not achieve robust reconstitution of CD4(+) T cells face higher risk of complications and death. We studied participants in the Women's Interagency HIV Study with good (immunological responder [IR]) or poor (immunological nonresponder [INR]) CD4(+) T-cell recovery after suppressive cART (n = 50 per group) to determine whether cytokine levels or low-level viral load correlated with INR status. Methods. A baseline sample prior to viral control and 2 subsequent samples 1 and 2 years after viral control were tested. Serum levels of 30 cytokines were measured at each time point, and low-level human immunodeficiency virus (HIV) viral load and anti-HIV antibody levels were measured 2 years after viral suppression. Results. There were minimal differences in cytokine levels between IR and INR subjects. At baseline, macrophage inflammatory protein-3ß levels were higher in IR subjects; after 1 year of suppressive cART, soluble vascular endothelial growth factor-R3 levels were higher in IR subjects; and after 2 years of suppressive cART, interferon gamma-induced protein 10 levels were higher in INR subjects. Very low-level HIV viral load and anti-HIV antibody levels did not differ between IR and INR subjects. Conclusions. These results imply that targeting residual viral replication might not be the optimum therapeutic approach for INR subjects.

Antimicrobial and pesticidal activity of partially purified flavonoids of Annona squamosa.

Foliar extracts of Annona squamosa (Family: Annonaceae) were screened for antimicrobial and insecticidal activity against the common microbial infestants of pulses and the stored grain pest pulse beetle, Callosobruchus chinensis (Coleoptera: Bruchidae). Flavonoids isolated from aqueous extracts of A squamosa showed antimicrobial activity against all the common microbial contaminants of pulses and 80% insecticidal activity against C chinensis at a concentration of 0.07 mg ml-1. Various physico-chemical tests, chromatographic and spectroscopic studies with partially purified aqueous extract indicated the presence of flavonol type flavonoids. This may provide a useful beginning for the development of botanical pesticides for post-harvest safeguard of pulses.

Vibrational, DFT, thermal and dielectric studies on 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1).

A new organic-organic salt, 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1) (3-NPM) has been synthesized by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that 3-NPM crystallizes in orthorhombic system with centrosymmetric space group Pbca and the lattice parameters are a=15.5150(6) Å, b=12.9137(6) Å, c=17.8323(6) Å, α=ß=γ=90° and V=3572.8(2)(Å)(3). The geometry, fundamental vibrational frequencies are interpreted with the aid of structure optimization and normal coordinate force field calculations based on density functional theory (DFT) B3LYP/6-311G(d,p) method. IR and Raman spectra of 3-NPM have been recorded and analyzed. The complete vibrational assignments are made on the basis of potential energy distribution (PED). The electric dipole moment, polarizability and the first order hyperpolarizability values of the 3-NPM have been calculated. (1)H and (13)C NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP method with 6-311G (d,p) basis set. Moreover, molecular electrostatic potential (MEP) and thermodynamic properties are performed. Mulliken and Natural charges of the title molecule are also calculated and interpreted. Thermal decomposition behavior of 3-NPM has been studied by means of thermogravimetric analysis. The dielectric measurements on the powdered sample have been carried out and the variation of dielectric constant and dielectric loss at different frequencies of the applied field has been studied and the results are discussed in detail.

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations.

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.