Among a group of 310 natural antiviral natural metabolites, our team identified three compounds as the most potent natural inhibitors against the SARS-CoV-2 main protease (PDB ID: 5R84), Mpro. The identified compounds are sattazolin and caprolactin A and B. A validated multistage in silico study was conducted using several techniques. First, the molecular structures of the selected metabolites were compared with that of GWS, the co-crystallized ligand of Mpro, in a structural similarity study. The aim of this study was to determine the thirty most similar metabolites (10%) that may bind to the Mpro similar to GWS. Then, molecular docking against Mpro and pharmacophore studies led to the choice of five metabolites that exhibited good binding modes against the Mpro and good fit values against the generated pharmacophore model. Among them, three metabolites were chosen according to ADMET studies. The most promising Mpro inhibitor was determined by toxicity and DFT studies to be caprolactin A (292). Finally, molecular dynamics (MD) simulation studies were performed for caprolactin A to confirm the obtained results and understand the thermodynamic characteristics of the binding. It is hoped that the accomplished results could represent a positive step in the battle against COVID-19 through further in vitro and in vivo studies on the selected compounds. 相似文献
The presence of phyto-hormones in plants at relatively low concentrations plays an indispensable role in regulating crop growth and yield. Salt stress is one of the major abiotic stresses limiting cotton production. It has been reported that exogenous phyto-hormones are involved in various plant defense systems against salt stress. Recently, different studies revealed the pivotal performance of hormones in regulating cotton growth and yield. However, a comprehensive understanding of these exogenous hormones, which regulate cotton growth and yield under salt stress, is lacking. In this review, we focused on new advances in elucidating the roles of exogenous hormones (gibberellin (GA) and salicylic acid (SA)) and their signaling and transduction pathways and the cross-talk between GA and SA in regulating crop growth and development under salt stress. In this review, we not only focused on the role of phyto-hormones but also identified the roles of GA and SA responsive genes to salt stress. Our aim is to provide a comprehensive review of the performance of GA and SA and their responsive genes under salt stress, assisting in the further elucidation of the mechanism that plant hormones use to regulate growth and yield under salt stress. 相似文献
For the carbon-based glass fabrication/manufacture process, different amounts of pure graphite powder were added up to 100 wt.% of sodium tetraborate oxide (the weight of one mole of the sodium tetraborate is 381.372 g/mol) and then melted at 950 °C for 2 h before fast quenching in the air at RT. The resulted solids were examined by the XRD and SEM techniques, which confirmed the amorphous natures for studied samples. FTIR spectroscopy showed that some C-atoms are shared in the glass network as C–O and CO2. In contrast, the UV–Vis showed that the increase in the graphite contents/impurities causes a red shift in the value of the optical edge and the value of Fermi energy. Also, the increase of the graphite impurities causes a decrease in the bandgap values of both direct and indirect electronic transitions. Both the values of Urbach energy and the metallization indicated an increase in the crystallinity degree as the graphite content increase. A graphite-based glass is a promising material for wide-scale applications.
Surface response to excitation (SuRE) method was originally developed for structural health monitoring (SHM) applications. SuRE was used to evaluate the performance of completed milling operations. The method generates surface waves on the plate and studies the spectrum changes at selected points to detect defects and change of compressive forces. In this study, the length, depth, and width of a slot were changed step by step. The surface of the aluminum plate was excited in the 20–400 kHz range with a piezoelectric element. A laser scanning vibrometer was used to monitor the vibrations at the predetermined grid points after the dimensions of the slot were changed methodically. The frequency spectrums of measured vibrations were calculated by using the Fast Fourier Transformation (FFT). The sums of the squares of the differences (SSD) of the spectrums were calculated to evaluate the change of the spectrums. The SuRE method was able to determine if the dimensions were changed in each case at all the selected points. The scanning laser vibrometer is not feasible to be used at the shop floor. However, the study demonstrated that a piezoelectric element attached to any of the grid points would be able to evaluate the completed machining process. 相似文献
MCNPX code has been used for modeling and simulation of a supercell of CANDU Fuel, the supercell consists of two fuel bundle and adjuster rod. The fuel bundle are burnt in normal operation conditions of CANDU reactors. Natural uranium fuel is used in the model. The multiplication factor of the bundle is calculated during fuel burnup. The concentration of both uranium and plutonium isotopes are analysed in the bundle. The worth of the adjuster rod is calculated. Comparison of multiplication factor and worth of the adjuster rod with the previous published references showed good agreement. 相似文献
We introduce a new combination approach for the mixture of adaptive filters based on the set-membership filtering (SMF) framework. We perform SMF to combine the outputs of several parallel running adaptive algorithms and propose unconstrained, affinely constrained and convexly constrained combination weight configurations. Here, we achieve better trade-off in terms of the transient and steady-state convergence performance while providing significant computational reduction. Hence, through the introduced approaches, we can greatly enhance the convergence performance of the constituent filters with a slight increase in the computational load. In this sense, our approaches are suitable for big data applications where the data should be processed in streams with highly efficient algorithms. In the numerical examples, we demonstrate the superior performance of the proposed approaches over the state of the art using the well-known datasets in the machine learning literature. 相似文献
Animal models, particularly rodents, are major translational models for evaluating novel anticancer therapeutics. In this review, different types of nanostructure‐based photosensitizers that have advanced into the in vivo evaluation stage for the photodynamic therapy (PDT) of cancer are described. This article focuses on the in vivo efficacies of the nanostructures as delivery agents and as energy transducers for photosensitizers in animal models. These materials are useful in overcoming solubility issues, lack of tumor specificity, and access to tumors deep in healthy tissue. At the end of this article, the opportunities made possible by these multiplexed nanostructure‐based systems are summarized, as well as the considerable challenges associated with obtaining regulatory approval for such materials. The following questions are also addressed: (1) Is there a pressing demand for more nanoparticle materials? (2) What is the prognosis for regulatory approval of nanoparticles to be used in the clinic? 相似文献