In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes.

The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of - 1.486, - 30.889, and - 31.166 kcal/mol, respectively whereas for the rest three configurations, it has been computed to be - 0.991, - 6.999, and - 8.796 kcal/mol, respectively. The band gaps for all six configurations are computed to be 2.68, 2.67, 2.06, 2.17, 2.07, and 2.14 eV, respectively. The band gap of pristine, B and Si doped fullerenes shows changes in their band gaps after adsorption of tyramine neurotransmitters. However, the change in band gaps reveals more in B doped fullerene rather than pristine and Si doped fullerenes. The change in band gaps of B and Si doped fullerenes leads a change in the electrical conductivity which helps to detect tyramine. Furthermore, natural bond orbital (NBO) computations demonstrated a net charge transfer of 0.006, 0.394, and 0.257e from tynamine to pristine, B and Si doped fullerenes.

Individual donor nucleic acid testing for blood safety against HIV-1 and hepatitis B and C viruses in a tertiary care hospital.

BACKGROUND: In July 2010, we started universal individual donor nucleic acid testing (ID-NAT) at our blood bank. This test simultaneously detects human immunodeficiency virus-1 (HIV-1), hepatitis B virus (HBV) and hepatitis C virus (HCV) in samples of donor blood. We continued to do the enzymelinked immunosorbent assay (ELISA) test for these agents, as per the guidelines of the Drug Controller General of India. We assessed the impact of ID-NAT in preventing transfusionassociated transmission of viruses. METHODS: We used fourth generation ELISA to screen blood samples of all voluntary and replacement blood donors. ID-NAT was done by transcription-mediated amplification (TMA). RESULTS: Of the 18 356 donors, ID-NAT could not be performed on 2 samples which were inadequate. Of the 18 354 donors tested by both ID-NAT and fourth generation ELISA, 7 were found to be NAT-positive but ELISA-negative (NAT yield) for HBV and HCV. The prevalence of NAT yield cases among routine donors was 1 in 2622 donations tested (0.038%). Since we supply blood as components (packed red cells, fresh frozen plasma and platelet concentrate), these 7 units of blood would have yielded 21 components and hence 21 patients could have been infected with HBV and HCV viruses. CONCLUSION: In the vast majority of blood units tested, the results of ELISA and ID-NAT for HIV-1, HBV and HCV were concordant. ID-NAT did detect the presence of viruses missed by ELISA in some blood units. It widespread use in blood banks would ensure safer blood transfusion.

Pharmacophore modeling of substituted 1,2,4-Trioxanes for quantitative prediction of their antimalarial activity.

A pharmacophore model has been developed for determining the essential structural requirements for antimalarial activity from the eight series of substituted 1,2,4-trioxanes. The best pharmacophore model possessing two aliphatic hydrophobic, one aromatic hydrophobic, one hydrogen-bond (H-bond) acceptor, and one H-bond acceptor (lipid) feature for antimalarial activity showed an excellent correlation coefficient for the training (r(2)(training) = 0.85) and a fair correlation coefficient for the test set (r(2)(test) = 0.51) molecules. The model predicts well to other known substituted 1,2,4-trioxanes including those which either are drugs or are undergoing clinical trials. In order to further validate this model, five substituted 1,2,4-trioxanes were synthesized from the generated focused library and screened for antimalarial activity. The observed activity of these molecules was consistent with the pharmacophore model, suggesting that the model may be useful in the design of potent antimalarial agents.