Illustration of the -drawup methodology.

<p>(a) The * represents local extrema that were not detected as drawups. The red-dots represent local maxima that were picked up as candidates for a -drawup. The green-dots represent the local minima that were picked up for a -drawup. Compare the difference between the maxima and minima on days 5 and 6 respectively with . Since, greater than the difference, we iterate to the next set of local maxima and minima on days 7 and 8, keeping day 3 as the day from when we count a -drawup (b) The plot highlights the -drawup methodology applied to the time series of American International Group (AIG) and Merrill Lynch (MER).</p

Time series of credit default swaps throughout the credit crisis.

<p>A plot of the CDS spread time series covering the financial crisis of 2008. The data ranges from January 2002 to December 2011. We can observe three market phases. Most CDS spreads peak around March 2009. The CDS prices are quoted in basis points (bp). The purpose of this plot is to highlight the market regimes, rather than the individual CDS spread evolution. Accordingly, the CDS spreads of all the financial entities are plotted here.</p

The distribution of non-zero values of interdependence across the three periods.

<p>(a) The counts in periods 2 and 3 are higher than in period 1. In addition, during periods 2 and 3 the distributions of have longer tails compared to period 1. (b) The distribution of non-zero values of trend reinforcement across the three periods.</p

Where Informatics Lags Chemistry Leads

The fact that amino acid sequences dictate the tertiary structures of proteins has been known for more than five decades. While the molecular pathways to tertiary structure are still being worked out, with the axiom that similar sequences adopt similar structures, computational methods are being developed continually in parallel, utilizing the Protein Data Bank structural repository and homologue detection strategies to predict structures of sequences of interest. The success of this approach is limited by the ability to unravel the hidden similarities among amino acid sequences. We consider here the 20 amino acids as a complete set of chemical templates in the physicochemical space of proteins and propose a new structural and chemical classification of amino acids. An integration of this perspective into the conventional evolutionary methods of similarity detection leads to an unprecedented increase in the accuracy in homologue detection, resulting in improved protein structure prediction. The performance is validated on a large data set of 11716 unique proteins, and the results are benchmarked against conventional methods. The availability of good quality protein structures helps in structure-based drug design endeavors and in establishing protein structure–function correlations

Structure-based drug discovery to identify SARS-CoV2 spike protein–ACE2 interaction inhibitors

After the emergence of the COVID-19 pandemic in late 2019, the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has undergone a dynamic evolution driven by the acquisition of genetic modifications, resulting in several variants that are further classified as variants of interest (VOIs), variants under monitoring (VUM) and variants of concern (VOC) by World Health Organization (WHO). Currently, there are five SARS-CoV-2 VOCs (Alpha, Beta, Delta, Gamma and Omicron), two VOIs (Lambda and Mu) and several other VOIs that have been reported globally. In this study, we report a natural compound, Curcumin, as the potential inhibitor to the interactions between receptor binding domain (RBD(S1)) and human angiotensin-converting enzyme 2 (hACE2) domains and showcased its inhibitory potential for the Delta and Omicron variants through a computational approach by implementing state of the art methods. The study for the first time revealed a higher efficiency of Curcumin, especially for hindering the interaction between RBD(S1) and hACE-2 domains of Delta and Omicron variants as compared to other lead compounds. We investigated that the mutations in the RBD(S1) of VOC especially Delta and Omicron variants affect its structure compared to that of the wild type and other variants and therefore altered its binding to the hACE2 receptor. Molecular docking and molecular dynamics (MD) simulation analyses substantially supported the findings in terms of the stability of the docked complexes. This study offers compelling evidence, warranting a more in-depth exploration into the impact of these alterations on the binding of identified drug molecules with the Spike protein. Further investigation into their potential therapeutic effects in vivo is highly recommended. Communicated by Ramaswamy H. Sarma</p

Selective Detection of H₂S by Copper Complex Embedded in Vesicles through Metal Indicator Displacement Approach

A new approach for the detection of hydrogen sulfide (H₂S) was constructed within vesicles comprising phospholipids and amphiphilic copper complex as receptor. 1,2-Distearoyl-<i>sn</i>-glycero-3-phosphocholine (DSPC) vesicles with embedded metal complex receptor (<b>1.Cu</b>) sites have been prepared. The vesicles selectively respond to H₂S in a buffered solution and show colorimetric as well as spectral transformation. Other analytes such as reactive sulfur species, reactive nitrogen species, biological phosphates, and other anions failed to induce changes. The H₂S detection is established through a metal indicator displacement (MIDA) process, where Eosin-Y (EY) was employed as an indicator. Fluorescence, UV–vis spectroscopy, and the naked eye as the signal readout studies confirm the high selectivity, sensitivity, and lower detection limit of the vesicular receptor. The application of vesicular receptors for real sample analysis was also confirmed by fluorescence live cell imaging

Selective Detection of Cyanide in Water and Biological Samples by an Off-the-Shelf Compound

The simple off-the-shelf chemical 6,7-dihydroxycoumarin (<b>1</b>) based copper complex (<b>1·Cu</b>^<b>2+</b>) has been used for the selective detection of toxic cyanide in aqueous medium. The DFT calculation confirms the binding behavior between <b>1</b> and Cu²⁺ (2:1) and the red shift in the UV–vis spectrum with copper ion was confirmed by the decrease in energy between HOMO–LUMO band gaps. The cyanide sensing in water was confirmed by both absorption and emission spectral studies. Cyanide ion showed 13-fold increments in fluorescent intensity in emission spectrum via displacement of copper from <b>1·Cu</b>^<b>2+</b>. The limit of detection of CN^– in water is 5.77 μM; <b>1·Cu</b>^<b>2+</b> also applicable for the detection of cyanide in fresh mouse serum with detection limit of 14.4 μM. The cell images showed that <b>1·Cu</b>^<b>2+</b> could be used to detect intracellular CN^–