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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A short note on the entrainment and exit boundary conditions

An attempt is made to find out the suitable entrainment and exit boundary conditions in laminar flow situations. Streamfunction vorticity formulation of the Navier–Stokes equations are solved by ADI method. Two‐dimensional laminar plane wall jet flow is used to test different forms of the boundary conditions. Results are compared with the experimental and similarity solution and the proper boundary condition is suggested. The Kind 1 boundary condition is recommended. It consists of zero first derivative condition for velocity variable and for streamfunction equation, mixed derivative at the entrainment and exit boundaries. Copyright © 2005 John Wiley & Sons, Ltd.     

Effect of absorbed pump power on the quality of output beam from monolithic microchip lasers

The dependence of the beam propagation factor (M ² parameter) with the absorbed pump power in the case of monolithic microchip laser under face-cooled configuration is extensively studied. Our investigations show that the M ₂ parameter is related to the absorbed pump power through two parameters (α and β) whose values depend on the laser material properties and laser configuration. We have shown that one parameter arises due to the oscillation of higher order modes in the microchip cavity and the other parameter accounts for the spherical aberration associated with the thermal lens induced by the pump beam. Such dependency of M ² parameter with the absorbed pump power is experimentally verified for a face-cooled monolithic microchip laser based on Nd³⁺ -doped GdVO₄ crystal and the values of α and β parameters were estimated from the experimentally measured data points.     

Hydromagnetic instability of streaming fluids in porous medium

The instability of the plane interface between two uniform, superposed, electrically conducting and counter-streaming fluids through a porous medium is considered in the presence of a horizontal magnetic field. In the absence of surface tension, perturbations transverse to the direction of streaming are found to be unaffected by the presence of streaming if perturbations in the direction of streaming are ignored. For perturbations in all other directions there exists instability for a certain wavenumber range. The instability of this system is postponed by the presence of magnetic field. The magnetic field and surface tension are able to suppress this Kelvin-Helmholtz instability for small wavelength perturbations and the medium porosity reduces the stability range given in terms of a difference between the streaming velocities and the Alfvén velocity.This research forms a part of the research project awarded to the first author (R.C.S.) by the University Grants Commission.     

Investigations of low- and high-spin states of <Superscript>132</Superscript>La

The fusion evaporation reaction ¹²²Sn(¹⁴N, 4n)¹³²La was used to populate the high-spin states of ¹³²La at the beam energy of 60 MeV. A new band consisting of mostly E2 transitions has been discovered. This band has the interesting links to the ground state 2^- and the isomeric state 6^-. A new transition of energy 351 keV connecting the low-spin states of the positive-parity band based on the πh _11/2 ⊗ νh _11/2 particle configuration, has been found. This has played a very important role in resolving the existing ambiguities and inconsistencies in the spin assignment of the band head. Received: 12 August 2002 / Accepted: 18 March 2003 / Published online: 7 May 2003     

Influence of Cd and Cr substitutions on the magnetization and permeability of magnesium ferrites

Magnetization and permeability of polycrystalline ferrites with general formula Cd_xMg_1−xFe_2−yCr_yO₄ (x=0, 0.2, 0.4, 0.6, 0.8, 1.0; y=0, 0.05 and 0.10) were studied. Study of saturation magnetization reveals that the Neel's two-sublattice model exists upto x=0.4, for y=0, 0.05 and 0.1 and a three-sublattice model (YK-model) is predominant for x>0.4 and y=0, 0.05 and 0.10. The saturation magnetization and magnetic moment were found to decrease with the increase in Cr³⁺ contents, which is attributed to the dilution of B–B site interaction. Variation of initial permeability with temperature revealed the long-range ferromagnetic ordering in the compounds with x=0.4. The sample with x?0.4 and y=0, 0.05 and 0.10 showed peaking behavior near Curie temperature, which is attributed to the decrease of anisotropy constant K₁ to zero. Low-frequency dispersion of initial permeability suggests domain wall displacement. Addition of Cd²⁺ resulted in a sharp decrease in Curie temperature. With the addition of Cr³⁺, initial permeability was found to decrease.     

Optical and electric properties of Nb-doped anatase TiO2 single crystal

Nb-doped anatase TiO₂ single crystal has been grown by chemical vapour transport method. Raman spectra shows that the obtained crystal with Nb of 0.08 wt% has typical anatase structure. An absorption band was observed at around 2.2 eV, which seems to be due to the d-d transition in the conduction band. The electron paramagnetic resonance and electric resistivity measurements show that the doped niobium makes quite shallow donor level whose orbital is d_xy-like centered at the titanium position of anatase.     

Economics and Performance of 10 Gb/s Metro Transport Over Mixed Fiber Plant of G.655 NZDF and G.652.C Zero Water-Peak Fibers

Using lower-cost lasers, 30% savings are possible for 10-Gb/s uncompensated metro transmission over NZDF, compared to G.652 fiber. We present WDM transmission results for a mixed plant of NZDF rings interconnected to G.652.C-fiber access laterals.