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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Three New Polyoxygenated Steroids from Two Species of the South China Sea Gorgonian Muricella flexuosa and Menella verrucosa Brundin

Three new polyoxygenated steroids, muricesteroid ( 1 ), and menellsteroids A ( 2 ) and B ( 3 ), were isolated from two species of the South China Sea gorgonian Muricella flexuosa and Menella verrucosa Brundin , respectively. The structures of these new compounds were elucidated on the basis of extensive spectroscopic analysis, chemical methods and comparison with known related compounds.     

Orbital Stability of Solitary Waves for Generalized Zakharov System

In the interaction of laser-plasma the system of Zakharov equation plays an important role.This system attracted many scientists' wide interest and attention.And the formation, evolution and interaction of the Langmuir solutions differ from solutions of the KDV equation. Here we consider the following generalized Zakharov system     

Ultrasound imaging and evaluation of lesion induced by High Intensity Focused Ultrasound

The present study was to investigate the differential imaging method for detecting HIFU (High Intensity Focused Ultrasound)-induced lesions and the estimation of variation of attenuation for lesion evaluation with log spectral difference algorithm. Experiment results of bovine muscle and liver in vitro were acquired. Several algorithms for lesion detection - Absolute Difference (AD), Sum Absolute Differences (SAD) and Sum Squared Differences (SSD) - were analyzed with several window sizes and threshold values. Then three attenuation parameters were compared to evaluate the degree of tissue damage. It was found that variation of the mean attenuation △α was an effective parameter to evaluate lesions.     

Equilibrium Problems with Applications to Eigenvalue Problems

In this paper, we consider equilibrium problems and introduce the concept of (S)₊ condition for bifunctions. Existence results for equilibrium problems with the (S)₊ condition are derived. As special cases, we obtain several existence results for the generalized nonlinear variational inequality studied by Ding and Tarafdar (Ref. 1) and the generalized variational inequality studied by Cubiotti and Yao (Ref. 2). Finally, applications to a class of eigenvalue problems are given.     

Existence, Multiplicity and Infinite Solvability of Positive Solutions for One-Dimensional p-Laplacian

The existence, multiplicity and infinite solvability of positive solutions are established for some two-point boundary value problems of one-dimensional p-Laplacian. In this paper, by multiplicity we mean the existence of m solutions, where m is an arbitrary natural number.     

ON THE RATE OF WEIGHTED Lp CONVERGENCE BY THE GRUENWALD INTERPOLATORY OPERATORS

This paper gives the weighted Lp convergence rate estimations of the Gruenwald interpolatory polynomials based on the zeros of Chebyshev polymomials of the first kind,and proves that the order of the estimations is optimal for p≥1.     

Roles of rhenium diimine complexes as metal‐ion probes and photosensitizers in functional polyurethanes

Polyurethanes incorporated with rhenium diimine complexes were synthesized. The polymers exhibited interesting morphologies and solution properties. Results from gel permeation chromatography suggested the formation of polymer aggregates in solutions. The polymers could act as probes for metal ions. The addition of metal ions to polymer solutions led to significant changes in the electronic absorption properties of the polymer solutions. This was attributed to the interactions between the polyether moieties and metal ions. The metal complexes could also act as efficient photosensitizers. After doping with charge‐transport viologens, the photoconductivity of the polymers was greatly enhanced. The experimental quantum efficiency was simulated with Onsager's theory. The thermalization distances and the primary yields were typically 12–14 Å and 10^?3, respectively. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 1708–1715, 2003     

Crystallographic report: Diiodo[tris(2‐pyridyl)amine]mercury(II), [(C5H4N)3N]HgI2

In mononuclear HgI₂[(C₅H₄N)₃N], mercury is tetrahedrally coordinated by two nitrogen atoms of a tris(2‐pyridyl)amine ligand and two iodides. The coordination moieties are connected by weak intermolecular Hg(II)···I interactions to give a one‐dimensional structure. Copyright © 2003 John Wiley & Sons, Ltd.     

Pyroelectricity and Spontaneous Polarization in [111] Oriented 0.955 Pb（Zn1/3Nb2/3）O3-0.045PbTiO3 Single Crystals

We report that the measurements of the pyroelectric current of the pre-poled [111]-oriented 0.955 Pb（Zn1/3Nb2/3） O3-0.045 PbTiO3 （PZN-4.5%PT） single crystals can shed some light on the phase transition and spontaneous polarization characters of this material in a similar way to measures of remanent polarization and dielectric properties. The pyroelectric current is measured and the corresponding spontaneous polarization is calculated as a function of temperature with various poling fields added during cooling the sample from 200℃ to room temperature. Critical electric field of 0.061 k V/cm is found to be essential to induce the intermediate ferroelectric orthorhombic phase between the ferroelectric rhombohedral and tetragonal phases. Below the critical field, the polarization increases almost linearly with the increase of poling field. At the critical field, the polarization at 30OC increases abruptly from 14μC/cm^2 for a poling field of O.06kV/cm to 29.5μC/cm^2 for a poling field of 0.061 kV/cm, and afterwards, increases slowly and saturates to 31 μC/cm^2 for poling fields beyond 0.55 kV/cm.