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 current study attempted, for the first time, to qualitatively and quantitatively determine the phytochemical components of Elatostema papillosum methanol extract and their biological activities. The present study represents an effort to correlate our previously reported biological activities with a computational study, including molecular docking, and ADME/T (absorption, distribution, metabolism, and excretion/toxicity) analyses, to identify the phytochemicals that are potentially responsible for the antioxidant, antidepressant, anxiolytic, analgesic, and anti-inflammatory activities of this plant. In the gas chromatography-mass spectroscopy analysis, a total of 24 compounds were identified, seven of which were documented as being bioactive based on their binding affinities. These seven were subjected to molecular docking studies that were correlated with the pharmacological outcomes. Additionally, the ADME/T properties of these compounds were evaluated to determine their drug-like properties and toxicity levels. The seven selected, isolated compounds displayed favorable binding affinities to potassium channels, human serotonin receptor, cyclooxygenase-1 (COX-1), COX-2, nuclear factor (NF)-κB, and human peroxiredoxin 5 receptor proteins. Phytol acetate, and terpene compounds identified in E. papillosum displayed strong predictive binding affinities towards the human serotonin receptor. Furthermore, 3-trifluoroacetoxypentadecane showed a significant binding affinity for the KcsA potassium channel. Eicosanal showed the highest predicted binding affinity towards the human peroxiredoxin 5 receptor. All of these findings support the observed in vivo antidepressant and anxiolytic effects and the in vitro antioxidant effects observed for this extract. The identified compounds from E. papillosum showed the lowest binding affinities towards COX-1, COX-2, and NF-κB receptors, which indicated the inconsequential impacts of this extract against the activities of these three proteins. Overall, E. papillosum appears to be bioactive and could represent a potential source for the development of alternative medicines; however, further analytical experiments remain necessary. 相似文献
Journal of Thermal Analysis and Calorimetry - Nanofluids have gained recent attention because of their potential applications in diverse engineering fields like enhancing thermal transport,... 相似文献
Electron mobility has been calculated in a number of binary II–VI compound semiconductors using a displaced Maxwellian distribution function and taking the various scattering mechanisms into consideration at different lattice temperatures and for various amounts of ionized impurity concentrations. It is observed that the low field mobility values can be expressed by a cubic power relationship with lattice temperature and with ionized impurity concentration using a least mean square fit technique with an accuracy better than 5 per cent. Similarly, the field dependence of mobility can also be expressed as a power series of the applied electric field. It is suggested that these equations can be profitably used for a quick estimation of mobility values as a check on experiments and also as sufficiently accurate formulae for simulation and modelling purposes. 相似文献
We present exact numerical results for a symmetric layered medium (prism/Ag film/nonlinear dielectric/Ag film/prism) where
the middle dielectric slab is assumed to have a saturation-type nonlinearity. We show bistable behaviour in the power dependence
of the reflectivity ofp-polarized light under the condition when coupled surface modes are excited in the structure. Moreover, we study the effect
of saturation on the bistable behaviour to show that multivalued character is inhibited by saturation effects. The field distributions
corresponding to the minimum reflectivity states of the nonlinear structure are also presented. 相似文献
It is shown that in the case of a spherical nonstatic fluid distribution undergoing shear-free motion the field equations in higher dimensional space-time can be reduced to a single second-order differential equation involving an arbitrary function of the radial co-ordinate. This result extends to higher dimensions a similar one obtained by Wyman and Faulkes earlier for 4D space-time. Solving this differential equation a number of new solutions is found, and the dynamical behaviour of one of the models is briefly discussed. The ansatz is later generalised to include the electromagnetic field as well. 相似文献
The forced magnetostriction and magnetization are measured in the easy-plane-type two-sublattice NiCl2 antiferromagnet (AFM) in the case where this AFM passes from the multidomain to a single-domain state. It is shown that, in accordance with the magnetoelastic nature of the multidomain state, the field dependences of the forced magnetostriction and magnetization are interrelated and affected by the transition from the multidomain to the single-domain state. The character of these dependences corresponds to the case where the magnetization and striction are proportional to the number of domains with an energetically favored orientation with respect to the external magnetic field. 相似文献
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. 相似文献
Laser flash photolysis of phenazine (PZ) solution reveals the existence of a stable species with a long lifetime at 380 nm in addition to the usual triplet PZ at 440 nm. The former is suggested to be due to formation of triplet PZ excimer. The triplet excimer also undergoes photoinduced electron transfer with some aromatic amines. The formation of PZ dimer anion radical and amine cation radicals are confirmed by external magnetic field effect studies. Measurement of B1/2, which estimates hyperfine present in the system, also supports this assignment. 相似文献