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.
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
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
Seventeen triorganotin(IV) compounds, with the general formula R3SnX, containing symmetrical and unsymmetrical combinations of alkyl and aryl groups on tin and with a wide variation in the non-carbon-bonded anionic (X) residues, were examined along with three formally pentacoordinated adducts of triaryltin chlorides with triphenylphosphine oxide for their antifungal activity against nine plant pathogenic and saprophytic fungi. The in vitro tests included inhibitory studies on radial growth, mycelial growth, spore germination, and germ tube elongation. A significant finding was the dependence of fungitoxicity on the nature of the X group in both the tributyltin and triaryltin series, in contrast to earlier published reports on the negligible influence of the X groups on overall toxicity relative to the R group. This suggests that the X group is significantly involved in transporting the biocide to the reactive sites, and that the X group which tends to confer increased solubility to the triorganotin compound gives rise to increased activity. In studies of R group variations, tri-iso-butyltin bromide was found to be much less fungitoxic than tri-n-butyltin compounds, a result which is reconcilable in terms of increased steric encumbrance at the tin site in the former case. The steric factor is also implicated in the reduced activities observed for tris(p-tolyl)tin and tris(p-chlorophenyl)tin compounds relative to (Ph3SnX) towards most of the fungi screened in this study. In general, it was also noted that the triaryltins were more selective in their antifungal action than the trialkyltins, which exhibited broad spectral activity when applied at the concentration level of 10 μg cm?3. 相似文献
A bilocal lattice meson field equation which is invariant underP4×SO2×SO2×SO2×SO2, is investigated. A class of general solutions in terms of the Laguerre polynomials (products of 2-dimensional hydrogen atom wave-functions) is presented. The “atomic” wave-functions in “momentum”-space indicate that two particles (patrons) are in bound orconfined state and moving along elliptical orbits in “momentum”-space. Four Green's functions for the (bilocal lattice scalar) partialdifference equation are obtained. Theconvergence of one Green's function is rigorously proved and the convergence of others are conjectured. 相似文献
The interior solutions of (the tetrad versions of) Einstein's field equations withTAB having Segré characteristic [111, 1] (which has all four eigenvalues distinct), are investigated. For this purpose amixed method, which combines Synge'sg method andT method, is introduced. Some of the tetrad equations are solved for the metric functions while the remaining equations are used to define the corresponding components ofTAB. As necessary conditions of the consistency of the mixed method the conservation equationsTABB=0 are explicitly verified. Several simplifications and analysis of some differential inequalities show the existence of a new class of solutions which, in addition to having Segré characteristic [111, 1], also satisfy the strong energy conditions of Hawking and Ellis.This Author is a member of the Theoretical Sciences Institute, Simon Fraser University, Burnaby, B.C., V5A 1S6, Canada. 相似文献
A simple method for the determination of molybdenum and tungsten in sea and surface water is presented. Molybdenum and tungsten are concentrated on activated charcoal by adsorption as the ammonium pyrrolidine dithiocarbamate complex; the optimal pH for adsorption is 1.3. Mo and W are then determined by thermal neutron activation, forming 99Mo (T = 66.7 h) and 137W (T = 23.8 h), respectively. The 99mTc daughter of 99Mo is measured as soon as the equilibrium between 99mTc(T= 6 h) and 99Mo is established. The detection limits are 0.05 μg Mo l-1 and 0.05 μg W l-1 (or 0.001 μg W l-1 after a simple chemical separation). 相似文献