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.
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 πh11/2 ⊗ νh11/2 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 相似文献
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 dxy-like centered at the titanium position of anatase. 相似文献
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. 相似文献
Detailed pH-dependent steady state and picosecond time-resolved tryptophan fluorescence studies on thiocyanate and azide complexes
of horseradish peroxidase have been carried out. The fluorescence decay of the single tryptophan in these species was fitted
to a discrete three exponential model. Maximum entropy method analysis also gave three distinct regions of lifetime distributions.
The fast subnanosecond lifetime component was found to have > 97% amplitude contribution while other two longer lifetime components
have small contributions. Small contributions from the nanosecond lifetime components possibly arise from apoprotein impurity
or some small amount of disordered heme conformer of the protein. pH dependence of the fast picosecond lifetime components
was found to show a systematic behavior which has been interpreted in the light of obligatory conformation change associated
with activation of the enzyme at low pH. 相似文献
We investigate the change in the calculated value of asymptotic normalization constant (ANC) by the hyperspherical harmonics
expansion method with the inclusion of three nucleon force (3BF) in addition to two nucleon force. We see that ANC does not
change very much with the inclusion of 3BF indicating that the 3BF does not alter the asymptotic behaviours of HHE wavefunction
significantly. 相似文献
The dispersion behavior of agglomerates of several grades of fumed silica in poly(dimethyl siloxane) liquids has been studied as a function of particle morphology and applied flow conditions. The effects of primary particle size and aggregate density and structure on cohesivity were probed through tensile and shear strength tests on particle compacts. These cohesivity tests indicated that the shear strength of particle compacts was two orders of magnitude higher than the tensile strength at the same overall packing density. Experiments carried out in both steady and time‐varying simple‐shear flows indicate that dispersion occurs through tensile failure. In the steady‐shear experiments,enhanced dispersion was obtained at higher levels of applied stress and, at comparable levels of applied stress, dispersion was found to proceed faster at higher shear rates. Experiments conducted in time‐varying flows further corroborated the results obtained in tensile cohesivity tests. Experiments in which the mean and maximum stresses in the time‐varying flows were matched to the stresses produced in steady shear flows highlight the influence of flow dynamics on dispersion behavior. 相似文献
Using the multipoles method, we formulate the problems of radiation (both heave and sway) of water waves by a submerged sphere
in deep as well as in uniform finite depth water with an ice-cover, with the ice-cover being modelled as an elastic plate
of very small thickness. In each case this leads to an infinite system of linear equations which are solved numerically by
standard techniques. The added-mass and damping coefficients for a heaving and swaying sphere are obtained and depicted graphically
against the wave number for various values of the radius of the submerged sphere and flexural rigidity of the ice-cover to
show the effect of the presence of ice-cover on these quantities. When the flexural rigidity is taken to be zero, the numerical
results for the added-mass and damping coefficient for water with a free surface are recovered. 相似文献
Schwinger variational principle has been used to calculate triple differential cross-sections for ionization of hydrogen atoms
by positrons at intermediate and high energies for Ehrhardt type asymmetric geometry. The results agree in general with the
calculations of Brauneret al [8] and with the second Born calculation. 相似文献