Antimicrobial agents containing symmetrical triiodides complexes with halogen bonding may release free iodine molecules in a controlled manner. This happens due to interactions with the plasma membrane of microorganisms which lead to changes in the structure of the triiodide anion. To verify this hypothesis, the triiodide complex [Na(12-crown-4)2]I3 was prepared by an optimized one-pot synthesis and tested against 18 clinical isolates, 10 reference strains of pathogens and five antibiotics. The antimicrobial activities of this symmetrical triiodide complex were determined by zone of inhibition plate studies through disc- and agar-well-diffusion methods. The triiodide complex proved to be a broad spectrum microbicidal agent. The biological activities were related to the calculated partition coefficient (octanol/water). The microstructural analysis of SEM and EDS undermined the purity of the triiodide complex. The anionic structure consists of isolated, symmetrical triiodide anions [I-I-I]- with halogen bonding. Computational methods were used to calculate the energy required to release iodine from [I-I-I]- and [I-I···I]-. The halogen bonding in the triiodide ion reduces the antibacterial activities in comparison to the inhibitory actions of pure iodine but increases the long term stability of [Na(12-crown-4)2]I3.
Background:Acute undifferentiated febrile illness (AUFI) may have similar clinical presentation, and the etiology is varied and region specific.Materials and Methods:This prospective observational study was conducted in a tertiary hospital in South India. All adult patients presenting with AUFI of 3–14 days duration were evaluated for etiology, and the differences in presentation and outcome were analyzed.Results:The study cohort included 1258 patients. A microbiological cause was identified in 82.5% of our patients. Scrub typhus was the most common cause of AUFI (35.9%) followed by dengue (30.6%), malaria (10.4%), enteric fever (3.7%), and leptospirosis (0.6%). Both scrub typhus and dengue fever peaked during the monsoon season and the cooler months, whereas no seasonality was observed with enteric fever and malaria. The mean time to presentation was longer in enteric fever (9.9 [4.7] days) and scrub typhus (8.2 [3.2] days). Bleeding manifestations were seen in 7.7% of patients, mostly associated with dengue (14%), scrub typhus (4.2%), and malaria (4.6%). The requirement of supplemental oxygen, invasive ventilation, and inotropes was higher in scrub typhus, leptospirosis, and malaria. The overall mortality rate was 3.3% and was highest with scrub typhus (4.6%) followed by dengue fever (2.3%). Significant clinical predictors of scrub typhus were breathlessness (odds ratio [OR]: 4.96; 95% confidence interval [CI]: 3.38–7.3), total whole blood cell count >10,000 cells/mm3 (OR: 2.31; 95% CI: 1.64–3.24), serum albumin <3.5 g % (OR: 2.32; 95% CI: 1.68–3.2). Overt bleeding manifestations (OR: 2.98; 95% CI: 1.84–4.84), and a platelet count of <150,000 cells/mm3 (OR: 2.09; 95% CI: 1.47–2.98) were independent predictors of dengue fever.Conclusion:The similarity in clinical presentation and diversity of etiological agents demonstrates the complexity of diagnosis and treatment of AUFI in South India. The etiological profile will be of use in the development of rational guidelines for control and treatment of AUFI.
We present a systematic theoretical study on mono and digallium selenide clusters, Ga(m)Se(n) (m = 1, 2 and n = 1-4), along with their negatively and positively charged counterparts. Different theoretical methods, namely density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2) and coupled cluster singles and doubles, including non-iterative triples [CCSD(T)], were employed in conjunction with the 6-311+G(2df) basis set. The lowest-energy configurations of gallium selenides prefer to be planar, with the exception of cationic GaSe4 and Ga2Se4. The adiabatic electron affinities (AEA) of Ga(m)Se(n) (m = 1, 2 and n = 1-4) clusters range from 1.07 to 3.78 eV, and their adiabatic ionization potentials (AIP) vary from 7.57 to 8.76 eV using the CCSD(T)//B3LYP level of theory. It was found that the AEAs of gallium selenides do not depend solely on the electrophilicity of the clusters but also on their electronic structures. No significant trend was observed in the AIP values and HOMO-LUMO (H-L) gaps with increase in cluster size of the mono and digallium selenide series. Among the dissociation channels, the decomposition of GaSe4 → GaSe2 + Se2 was found to be thermodynamically most favored. Furthermore, the AEAs of GaSe2, GaSe3, GaSe4 and Ga2Se4 were found to exceed that of the chlorine atom and are therefore termed as 'superhalogens'. Finally, the AEAs of the Ga2X(n) (X = O-Se; n = 2-4) series were found to be almost similar.
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