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 present study aimed to develop a carbon dots-based fluorescence (FL) sensor that can detect more than one pollutant simultaneously in the same aqueous solution. The carbon dots-based FL sensor has been prepared by employing a facile hydrothermal method using citric acid and ethylenediamine as precursors. The as-synthesized CDs displayed excellent hydrophilicity, good photostability and blue fluorescence under UV light. They have been used as an efficient “turn-off” FL sensor for dual sensing of Fe3+ and Hg2+ ions in an aqueous medium with high sensitivity and selectivity through a static quenching mechanism. The lowest limit of detection (LOD) for Fe3+ and Hg2+ ions was found to be 0.406 µM and 0.934 µM, respectively over the concentration range of 0-50 µM. Therefore, the present work provides an effective strategy to monitor the concentration of Fe3+ and Hg2+ ions simultaneously in an aqueous medium using environment-friendly CDs.
The structure, chemical composition, and magnetic properties of electrochemically deposited nanocrystalline Co-Ni-Fe films
were investigated using a number of techniques. A high saturation magnetic induction up to Bs = 21 kG was attained. An enhancement of the saturation magnetization compared to the ideal anticipated one was revealed,
which correlated with the nonlinear behavior of the structural phase composition and lattice parameters with the change of
the composition.
The text was submitted by the authors in English. 相似文献
Open circuit voltage (OCV) measurements in H2O/air concentration cells at T<580 K using Yb-doped SrCeO3 electrolyte indicate that under these conditions, protons are transported through the electrolyte as -ve ions, possibly as
hydroxyl (OH−) ions. The H+ ionic transport, which is generally reported, becomes the dominant mode for H2O/air concentration cells at temperatures greater than 750 K or when H2O/air electrodes are replaced by H2/Ar, and the anomalous OCV sign disappears. The combination of low temperature and the presence of hydrogen and oxygen as
provided by the H2O/air system appears to be necessary for the postulated hydroxyl ion electrode reactions to take place.
In addition to OCV measurements, results from impedance spectroscopy are used to provide evidence in support of the suggested
hydroxyl ion mode of protonic transport under the specified conditions. These findings are directly relevant in the development
of novel humidity sensors in the temperature range 450–580K and is reported in a separate paper in this conference.
Paper presented at the 3rd Euroconference on Solid State Ionics, Teulada, Sardinia, Italy, Sept. 15–22, 1996 相似文献
A forecasting model is developed for the number of daily applications for loans at a financial services telephone call centre. The purpose of the forecasts and the associated prediction intervals is to provide effective staffing policies within the call centre. The model building process is constrained by the availability of only 2 years and 7 months of data. The distinctive feature of the data is that demand is driven in the main by advertising. The analysis given focuses on applications stimulated by press advertising. Unlike previous analyses of broadly similar data, where ARIMA models were used, a model with a dynamic level, multiplicative calendar effects and a multiplicative advertising response is developed and shown to be effective. 相似文献
Data Envelopment Analysis (DEA) offers a piece-wise linear approximation of the production frontier. The approximation tends to be poor if the true frontier is not concave, eg in case of economies of scale or of specialisation. To improve the flexibility of the DEA frontier and to gain in empirical fit, we propose to extend DEA towards a more general piece-wise quadratic approximation, called Quadratic Data Envelopment Analysis (QDEA). We show that QDEA gives statistically consistent estimates for all production frontiers with bounded Hessian eigenvalues. Our Monte-Carlo simulations suggest that QDEA can substantially improve efficiency estimation in finite samples relative to standard DEA models. 相似文献
Courses which teach discrete-event simulation are based on many different simulation languages. The requirements for a language to support teaching simulation are discussed. In particular, it is recommended that such languages separate into distinct modules those aspects of simulation which are taught as separate topics. Implementation of the separation is discussed. The SEESIM language, developed as a teaching aid, is described, and examples of its use are given. Straightforward use of SEESIM can be learned quickly, yet the language provides facilities for a staged introduction to advanced concepts of simulation. 相似文献