Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC–MS/LC–MS characterization,molecular docking and molecular dynamics simulation

The COVID-19 pandemic caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a massive viral disease outbreak of international concerns. The present study is mainly intended to identify the bioactive phytocompounds from traditional antiviral herb Houttuynia cordata Thunb. as potential inhibitors for three main replication proteins of SARS-CoV-2, namely Main protease (Mpro), Papain-Like protease (PLpro) and ADP ribose phosphatase (ADRP) which control the replication process. A total of 177 phytocompounds were characterized from H. cordata using GC–MS/LC–MS and they were docked against three SARS-CoV-2 proteins (receptors), namely Mpro, PLpro and ADRP using Epic, LigPrep and Glide module of Schrödinger suite 2020-3. During docking studies, phytocompounds (ligand) 6-Hydroxyondansetron (A104) have demonstrated strong binding affinity toward receptors Mpro (PDB ID 6LU7) and PLpro (PDB ID 7JRN) with G-score of???7.274 and???5.672, respectively, while Quercitrin (A166) also showed strong binding affinity toward ADRP (PDB ID 6W02) with G-score -6.788. Molecular Dynamics Simulation (MDS) performed using Desmond module of Schrödinger suite 2020–3 has demonstrated better stability in the ligand–receptor complexes A104-6LU7 and A166-6W02 within 100 ns than the A104-7JRN complex. The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP. Present findings confer opportunities for 6-Hydroxyondansetron and Quercitrin to be developed as new therapeutic drug against COVID-19.

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Self-organized ZnAl2O4 nanostructures grown on -sapphire

Self-organized ZnAl₂O₄ nanostructures with the appearance (in SEM) of high aspect ratio horizontal nanowires are grown on uncatalysed c-sapphire by vapour phase transport. The nanostructures grow as three equivalent crystallographic variants on c-sapphire. Raman and cathodoluminescence spectroscopy confirm that the nanostructures are not ZnO and TEM shows that they are the cubic spinel, zinc aluminate, ZnAl₂O₄, formed by the reaction of Zn and O with the sapphire substrate.     

Working group report: Neutrino and astroparticle physics

This is the report of neutrino and astroparticle physics working group at WHEPP-7. Discussions and work on CP violation in long baseline neutrino experiments, ultra high energy neutrinos, supernova neutrinos and water Cerenkov detectors are discussed.     

Spectral distributions in nuclei: General principles and applications

The subject of spectral distribution methods where one derives and applies the locally smoothed forms of observables in nuclei is briefly reviewed. It is well understood that the local forms (with respect to energy) of the level density function, expectation values and strength densities are Gaussian, linear (or ratio of Gaussians) and a bivariate Gaussian respectively. To accomodate symmetries in the above forms, one has to deal with multivariate distributions in general; for example the angular-momentum (J) decomposition leads to a bivariate Gaussian form for the level density. These results extend to indefinitely large spaces by method of partitioning and they generate convolution forms. The origin of these remarkable spectral properties is discussed and shell model examples are given to substantiate their applicability to nuclear systems. Spectral distribution theory is a practical, usable theory because the smoothed forms are defined in terms of traces of low particle-rank operators, and the trace information propagates. Finally we discuss the application of the spectral methods for a wide range of nuclear problems; these include binding energies, orbit occupancies, electromagnetic andβ-decay sum rule quantities, analysis of operators, symmetry breaking, numerical level densities, and determination of bounds on time-reversal non-invariant part of nucleon-nucleon interaction.     

Flicker noise in degenerately doped Si single crystals near the metal-insulator transition

In this paper we report some of the important results of experimental investigations of the flicker noise near the metal-insulator (MI) transition in doped silicon single crystals. This is the first comprehensive work to study low-frequency noise in heavily doped Si over an extensive temperature range (2 K<T<500 K). The measurements of conductance fluctuations (flicker noise) were carried out in the frequency range 10⁻²<f<4 × 10¹ Hz in single crystalline Si across the MI transition by doping with phosphorous and boron. The magnitude of noise in heavily doped Si is much larger than that seen in lightly doped Si over the whole temperature range. The extensive temperature range covered allowed us to detect two distinct noise mechanisms. At low temperatures (T<100 K) universal conductance fluctuations (UCF) dominate and the spectral dependence of the noise is determined by dephasing the electron from defects with two-levels (TLS). At higher temperatures (T>200 K) the noise arises from activated defect dynamics. As the MI transition is approached, the 1/f spectral power, typical of the metallic regime, gets modified by the presence of discrete Lorentzians which arise from generation-recombination process which is the characteristic of a semiconductor.     

Thin layer chromatographic studies of anils II. Separation,identification and determination

Thin layer chromatographic behaviour of ten anils was studied on silica gel adsorbent mixed with starch binder with ten solvent systems. Simultaneous separation, identification and determination of ternary mixtures of isomers was stressed. TheR _F increasing order was found to be dependent on the solvent and independent of the degree of saturation of the chamber. The correlations ofR _F with _max and (C=O) of isomers were established and used in their identification. Six anils were separated in methanol—benzene (11).     

Preparation and thermal stability of trioxalatocobaltates of bivalent metals KM2+ [Co(C2O4)3]·xH2O

Trioxalatocobaltates of bivalent metals KM²⁺[Co(C₂O₄)₃]·x H₂O, with M²⁺ = Ba, Sr, Ca and Pb, have been prepared, characterized and their thermal behaviour studied. The compounds decompose to yield potassium carbonate, bivalent metal carbonate or oxide and cobalt oxide as final products. The formation of the final products of decomposition is influenced by the surrounding atmosphere. Bivalent metal cobaltites of the types KM²⁺CoO₃ and M²⁺CoO_3—x are not identified among the final products of decomposition. The study brings out the importance of the decomposition mode of the precursor in producing the desired end products.     

Unusual monodentate binding mode of 2,2'-dipyridylamine (L) in isomeric trans-(acac)2RuII(L)2, trans-[(acac)2RuIII(L)2]ClO4, and cis-(acac)2RuII(L)2 (acac = acetylacetonate). synthesis, structures, and spectroscopic, electrochemical, and magnetic aspects

The reaction of cis-Ru(acac)2(CH3CN)2 (acac = acetylacetonate) with 2,2'-dipyridylamine (L) in ethanolic medium resulted in facile one-pot synthesis of stable [(acac)2RuIII(L)]ClO4 ([1]ClO4), trans-[(acac)2RuII(L)2] (2), trans-[(acac)2RuIII)L)2]ClO4 ([2]ClO4), and cis-[(acac)2RuII(L)2] (3). The bivalent congener 1 was generated via electrochemical reduction of [1]ClO4. Although in [1]+ the dipyridylamine ligand (L) is bonded to the metal ion in usual bidentate fashion, in 2/[2]+ and 3, the unusual monodentate binding mode of L has been preferentially stabilized. Moreover, in 2/[2]+ and 3, two such monodentate L's have been oriented in the trans- and cis-configurations, respectively. The binding mode of L and the isomeric geometries of the complexes were established by their single-crystal X-ray structures. The redox stability of the Ru(II) state follows the order 1 < 2 < 3. In contrast to the magnetic moment obtained for [1]ClO4, mu = 1.84 muB at 298 K, typical for low-spin Ru(III) species, the compound [2]ClO4 exhibited an anomalous magnetic moment of 2.71 muB at 300 K in the solid state. The variable-temperature magnetic measurements showed a pronounced decrease of the magnetic moment with the temperature, and that dropped to 1.59 muB at 3 K. The experimental data can be fitted satisfactorily using eq 2 that considered nonquenched spin-orbit coupling and Weiss constant in addition to the temperature-independent paramagnetism. [1]ClO4 and [2]ClO4 displayed rhombic and axial EPR spectra, respectively, in both the solid and the solution states at 77 K.     

ULTRAVIOLET ACTION SPECTRA FOR PHOTOBIOLOGICAL EFFECTS IN CULTURED HUMAN LENS EPITHELIAL CELLS

Abstract— The action spectrum for cell killing by UV radiation in human lens epithelial (HLE) cells is not known. Here we report the action spectrum in the 297–365 nm region in cultured HLE cells with an extended lifespan (HLE B-3 cells) and define their usefulness as a model system for photobiological studies. Cells were irradiated with monochromatic radiation at 297, 302, 313, 325, 334 and 365 nm. Cell survival was determined using a clonogenic assay. Analysis of survival curves showed that radiation at 297 nm was six times more effective in cell killing than 302 nm radiation; 297 nm radiation was more than 260, 590, 1400 and 3000 times as effective in cell killing as 313, 325, 334 and 365 nm radiation, respectively. The action spectrum was similar in shape to that for other human epithelial cell lines and rabbit lens epithelial cells. The effect of UV radiation on crystallin synthesis was also determined at different wavelengths. To determine whether exposure to UV radiation affects the synthesis of β-crystallin, cells were exposed to sublethal fluences of UV radiation at 302 and 313 nm, labeled with [³⁵S]methionine and the newly synthesized βY-crystallin was analyzed by immunoprecipitation and western blotting using an antibody to β-crystallin. The results show a decrease in crystallin synthesis in HLE cells irradiated at 302 and 313 nm at fluences causing low cytotoxicity. The effect of radiation on membrane perturbation was determined by measuring enhancement of synthesis of prostaglandin E₂ (PGE₂). Synthesis of PGE₂ occurs at all UV wavelengths tested in the 297–365 nm region. The slope of the PGE₂ response curves was higher than that of cell killing curves in cultured HLE cells. These data show that cultured HLE cells with extended lifespan are a suitable system for investigating photobiological responses of cells to UV radiation.