A comparative study of semi-squaraine and squaraine dyes using computational techniques: tuning the charge transfer/biradicaloid character by substitution

Semi-squaraines (SMSQ) are known as donor-acceptor (D-A) type molecules whereas squaraines (SQ), which differs from SMSQ by an extra donor group, are more or less biradicaloids in nature. The effect of the additional donor group in SQ, which changes the nature of the molecule, on geometrical and electronic structure are studied here and compared with the corresponding SMSQ. It is noticed from the geometrical parameters that, a strong resonance exists in SQ whereas disparity in carbon-carbon bond lengths of central C₄ ring is seen in SMSQ dyes. The increasing and decreasing of antibonding interactions between central C₄ ring and side donor groups cause destabilization of HOMO and stabilization of LUMO respectively in case of SQ compared to SMSQ molecules. This leads to decreasing the HOMO-LUMO gap and promotes biradicaloid character of SQ. The absorption maxima obtained by using TD-DFT method with BLYP, B3LYP, BHandHLYP, CAM-B3LYP and M06-2X functionals are not in good agreement with experimental results. On the other hand SAC-CI method gives better results for all the molecules. From this work we can evolve a design principle of these molecules which play a role as sensitizers in dye sensitized solar cells.     

Production of bioactive metabolites by Nocardia levis MK-VL_113

Aims: To isolate and identify the bioactive compounds produced by Nocardia levis MK‐VL_113. Methods and Results: Cultural characteristics of Noc. levis isolated from laterite soils of Guntur region were recorded on International Streptomyces Project media. Morphological studies of the strain through scanning electron microscopy revealed the clear pattern of its hyphal fragmentation into rod‐shaped bacilli. Chemical examination of the secondary metabolites of the strain grown on sucrose–tryptone broth led to the isolation of three fractions active against Bacillus cereus. Further analysis of second fraction resulted in the isolation of two active subfractions. Two different phthalate esters, namely, bis‐(2‐ethylhexyl) phthalate and bis‐(5‐ethylheptyl) phthalate, were purified from the first active subfraction, and the structural elucidation of these compounds was confirmed on the basis of FT‐IR, mass and NMR spectroscopy. The partially purified second subfraction subjected to Gas Chromatography–Mass spectroscopy contained nine components: decanedioic acid; 2,6‐piperdione monooxime; 1‐eicosanol; beta‐1‐arabinopyranoside, methyl; cyclopentaneundecanoic acid; hexadecanoic acid; silane, trichloro eicosyl; 1‐hexacosanol; and 1,2‐dodecanediol. The antimicrobial activity of the bioactive compounds produced by Noc. levis was expressed in terms of minimum inhibitory concentration. Conclusions: The present study clearly revealed that the metabolites of Noc. levis act as bioactive compounds against Gram‐positive and Gram‐negative bacteria, yeast and filamentous fungi. It also supports the idea that there are a number of rare actinomycetes remained to be explored for new bioactive compounds. Significance and Impact of the Study: Metabolites of Noc. levis exhibited antibacterial and antifungal activities. This is the first report of bis‐(5‐ethylheptyl) phthalate as well as the nine partially purified compounds from actinomycetes. In addition, this is also the first report of bis‐(2‐ethylhexyl) phthalate from the genus Nocardia.     

Loss of circadian rhythm of blood pressure following acute stroke

Background  

Epidemiology of acute stroke in developing countries differs from that in the developed world, for example, the age at stroke, risk factors, subtypes of stroke and prognosis. Hypertension remains a dominant risk factor and prognostic indicator in patients with stroke in all communities. The risk of stroke is directly related to elevations of blood pressure. A number of clinical studies have shown that the control of hypertension leads to a reduction in the incidence of stroke in a community. However there is still considerable controversy surrounds the changes in blood pressure in various subtypes of strokes and problem of management of elevated BP after stroke. We studied the circadian rhythm of blood pressure in patients following acute stroke.