Identifying structural–functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal metabolites using docking and molecular dynamics simulation

Molecular Diversity - The non-structural protein (nsp)-3 of SARS-CoV2 coronavirus is sought to be an essential target protein which is also named as papain-like protease (PLpro). This protease...     

Curse of La Corona: unravelling the scientific and psychological conundrums of the 21st century pandemic

Molecular Diversity - Microbes possess a tremendous potential to interact with their surroundings and have continued to shape the future of all life forms existing on earth. Of all the groups of...     

Effects of nanoscale defects on critical current density of (Y1−xEux)Ba2Cu3O7−δ thin films

In pulsed laser deposition of YBa₂Cu₃O_7?δ films, defect introduction into the films tends to anisotropically improve the pinning along the H||c direction due to the columnar growth mode of the process. In Eu-substituted samples, however, even though an increase in critical current density (J_c) in the H||c direction was observed for low fields (H = 0.2 T), the improvement was more notable for the H||ab-plane at both low and higher fields. Herein we present detailed TEM microstructural studies to understand these new trends in J_c(H), which are markedly different than flux pinning increases achieved with other methods, for example, with nanoparticle additions. Threading dislocations, observed in the Eu-substituted samples along the c-axis, account for J_c enhancement with H||c at low field. The enhanced ab-planar pinning in the Eu-substituted samples is attributed to the extensive bending of the {0 0 1} lattice planes throughout the film, and the crystal lattice defects with excess Cu–O planes, that were effective in increasing the J_c for H||ab at both low and high fields.     

Fiber Bundle Model Under Heterogeneous Loading

The present work deals with the behavior of fiber bundle model under heterogeneous loading condition. The model is explored both in the mean-field limit as well as with local stress concentration. In the mean field limit, the failure abruptness decreases with increasing order k of heterogeneous loading. In this limit, a brittle to quasi-brittle transition is observed at a particular strength of disorder which changes with k. On the other hand, the model is hardly affected by such heterogeneity in the limit where local stress concentration plays a crucial role. The continuous limit of the heterogeneous loading is also studied and discussed in this paper. Some of the important results related to fiber bundle model are reviewed and their responses to our new scheme of heterogeneous loading are studied in details. Our findings are universal with respect to the nature of the threshold distribution adopted to assign strength to an individual fiber.     

Two Photon Spectroscopy Can Serve as a Marker of Protein Denaturation Pathway

Rhodamine group of molecules are widely used dyes for imaging of biological molecules. Application of these dyes however includes a limitation that these molecules absorb in the visible range of the spectrum, which does not fall in the ‘biologically transparent window’ (BTW). Two photon absorption (TPA) process could come up with an alternate solution to this as these dyes could be excited in the near infrared (NIR) window to extract similar information. To validate this we have investigated TPA cross section (TPACS, σ₂) of two rhodamine dyes, namely Rhodamine 6G (R6G), Rhodamine B (RhB), site selectively bound with a model protein, bovine serum albumin (BSA), by exciting at 800 nm. Two photon spectroscopy and imaging confirms the binding of the dye to the protein. The decreases in TPACS with increasing temperature at a fixed BSA concentration excellently follows the temperature induced structural transition of BSA as the protein transforms from a molten globule to unfolded conformation beyond 60 °C, which has previously been established through circular dichroism (CD) measurements. The thus established resemblance in TPACS and CD measurement trends thus strongly affirms the suitability of TPA process in protein imaging and as an alternative marker to tracking its conformational transformations using NIR radiation.     

A Quinoxaline−Naphthaldehyde Conjugate for Colorimetric Determination of Copper Ion

This work facilitates detection of bivalent copper ion by a simple Schiff base probe QNH based on a quinoxaline−naphthaldehyde framework. The detailed study in absorption spectroscopy and theoretical aspects and crystal study of the probe and probe−copper complex has been discussed. The detection limit of the probe in the presence of Cu²⁺ is 0.45 µM in HEPES−buffer/acetonitrile (3/7, v/v) medium for absorption study. The reversibility of the probe−copper complex has been investigated by EDTA. The selective visual detection of copper has been established also in gel form.     

Triplet Generation Through Singlet Fission in Metal-Organic Framework: An Alternative Route to Inefficient Singlet-Triplet Intersystem Crossing

High quantum yield triplets, populated by initially prepared excited singlets, are desired for various energy conversion schemes in solid working compositions like porous MOFs. However, a large disparity in the distribution of the excitonic center of mass, singlet-triplet intersystem crossing (ISC) in such assemblies is inhibited, so much so that a carboxy-coordinated zirconium heavy metal ion cannot effectively facilitate the ISC through spin-orbit coupling. Circumventing this sluggish ISC, singlet fission (SF) is explored as a viable route to generating triplets in solution-stable MOFs. Efficient SF is achieved through a high degree of interchromophoric coupling that facilitates electron super-exchange to generate triplet pairs. Here we show that a predesigned chromophoric linker with extremely poor ISC efficiency (k_ISC) but form triplets in MOF in contrast to the frameworks that are built from linkers with sizable k_ISC but . This work opens a new photophysical and photochemical avenue in MOF chemistry and utility in energy conversion schemes.     

X-ray Structure Analysis of 4–[(3,3–Dimethyloxiranyl)–methoxy]-7H-furo[3,2-g][1]benzopyran-7-one

The title compound, C₁₆H₁₄O₅, a furanocoumarin crystallizes in the triclinic space group P1 . The unit cell parameters are a = 7.852(2), b = 8.485(1), c = 11.095(1) Å; α = 105.90(1), β = 103.18(2), γ = 95.07(1)°. The structure has been solved by direct methods. Final R = 0.048 for 1943 observed reflections. The furanocoumarin system is almost planar. The epoxide ring makes a dihedral angle with the fused ring system of 98.21(11)°. Molecules are held together by C—H… O hydrogen bonds.     

Refined Crystal and Molecular Structure of Andrographolide — Diterpene

A refined crystal structure of andrographolide has been obtained by X-ray anaysis using CuKα radiation. It crystallizes in the monoclinic crystal system with unique b-axis in space group P2₁. The unit cell parameters are a = 6.552(2) Å, b = 8.009(1) Å, c = 17.989(1) Å and interaxial angle β = 97.32(1)°. The structure has been solved by direct methods and was refined up to R = 0.041, ωR = 0.0464. Both the cyclohexane rings are in chair conformation with the furan ring in twist conformation. The crystal structure is stabilized by hydrogen bonding.