Regiocontrolled Nitration of 4-Quinolones at Ambient Conditions

<div><p></p><p>Regiocontrolled nitration of 4-quinolone, the highly privileged scaffold, has been developed at ambient conditions. The nitro group can selectively be introduced at diverse positions simply by tuning the reactivity of the moiety. Discrimination is being achieved through the selective functionalization of the free N-H group. The functional group has been screened theoretically with the help of Fukui function and local softness calculation. Theoretical predictions are synchronized well with the experimental findings. Finally, this nitration technique allows quick access to the structurally diverse 4-quinolones.</p></div

Performance of the Widely Used Minnesota Density Functionals for the Prediction of Heat of Formations, Ionization Potentials of Some Benchmarked First Row Transition Metal Complexes

We have computed and investigated the performance of Minnesota density functionals especially the M05, M06, and M08 suite of complementary density functionals for the prediction of the heat of formations (HOFs) and the ionization potentials (IPs) of various benchmark complexes containing nine different first row transition metals. The eight functionals of M0X family, namely, the M05, M05-2X, M06-L, M06, M06-2X, M06-HF, M08-SO, and M08-HX are taken for the computation of the above-mentioned physical properties of such metal complexes along with popular Los Alamos National Laboratory 2 double-ζ (LANL2DZ) basis set. Total 54 benchmark systems are taken for HOF calculation, whereas the 47 systems among these benchmark complexes are chosen for the calculation of IPs because of lack of experimental results on rest of the seven systems. The computed values of HOFs and IPs are compared with the experimental results obtained from the literature. The deviation of these computed values from the actual experimental results is calculated for each eight different M0X functionals to judge their performances in evaluating these properties. Finally, a clear relationship between the exchange correlation energy of eight M0X functionals and their efficiency are made to predict the different physical properties

Additional file 1: of Predictors of delayed care seeking for tuberculosis in southern India: an observational study

The questionnaire that was used for data collection in this study. (PDF 139 kb

Comorbidities in pulmonary tuberculosis cases in Puducherry and Tamil Nadu, India: Opportunities for intervention

<div><p>Background</p><p>We aimed to define characteristics of TB patients in Puducherry and two districts of Tamil Nadu, India and calculate the population attributable fractions (PAF) of TB from malnutrition and alcohol.</p><p>Methods</p><p>New smear-positive TB cases were enrolled into the Regional Prospective Observational Research for Tuberculosis (RePORT India) cohort. Census and National Family Health Survey data were used for comparisons.</p><p>Results</p><p>Data were analyzed for 409 participants enrolled between May 2014-June 2016; 307 (75.1%) were male, 60.2% were malnourished (body mass index [BMI] <18.5 kg/m²), and 29.1% severely malnourished (BMI <16). “Hazardous” alcohol use (based on AUDIT-C score) was reported by 155/305 (50.8%) of males. Tuberculosis cases were more likely than the Puducherry population to be malnourished (62.6% v 10.2% males and 71.7% v 11.3% of females; both p<0.001), and male cases were more likely to use alcohol than male non-cases (84.4% v 41%; p < .001). The PAF of malnutrition was 57.4% in males and 61.5% in females; the PAF for alcohol use was 73.8% in males and 1.7% in females.</p><p>Conclusions</p><p>Alcohol use in men and malnutrition are helping drive the TB epidemic in Southern India. Reducing the TB burden in this population will require efforts to mitigate these risk factors.</p></div

Characteristics of TB patients in RePORT cohort, Puducherry and Tamil Nadu, (2014–16).

<p>Characteristics of TB patients in RePORT cohort, Puducherry and Tamil Nadu, (2014–16).</p

Comparison of TB case characteristics and the 2015 national family health survey for Puducherry for persons ages 15–49 years^a.

<p>Comparison of TB case characteristics and the 2015 national family health survey for Puducherry for persons ages 15–49 years<a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0183195#t003fn001" target="_blank">^a</a>.</p

Comparison of TB case characteristics, household characteristics and Puducherry population based on 2011 census data.

<p>Comparison of TB case characteristics, household characteristics and Puducherry population based on 2011 census data.</p

Distribution of SARS-CoV-2 seropositive of participants by round, vaccination status and site.

Distribution of SARS-CoV-2 seropositive of participants by round, vaccination status and site.</p

S1 to S6 Tables on the supporting information of study result.

S1 to S6 Tables on the supporting information of study result.</p

Distribution of SARS-CoV-2 seropositive of participants by site, round and age group (<18 years and ≥18 years).

Distribution of SARS-CoV-2 seropositive of participants by site, round and age group (<18 years and ≥18 years).</p