Virtual screening can be a helpful approach to propose treatments for COVID-19 by developing inhibitors for blocking the attachment of the virus to human cells. This study uses molecular docking, recovery time and dyn...Virtual screening can be a helpful approach to propose treatments for COVID-19 by developing inhibitors for blocking the attachment of the virus to human cells. This study uses molecular docking, recovery time and dynamics to analyze if potential inhibitors of main protease (M<sup>pro</sup>) of SARS-CoV-2 can interfere in the attachment of nanobodies, specifically Nb20, in the receptor binding domain (RBD) of SARS-CoV-2. The potential inhibitors are four compounds previously identified in a fluorescence resonance energy transfer (FRET)-based enzymatic assay for the SARS-CoV-2 M<sup>pro</sup>: Boceprevir, Calpain Inhibitor II, Calpain Inhibitor XII, and GC376. The findings reveal that Boceprevir has the higher affinity with the RBD/Nb20 complex, followed by Calpain Inhibitor XII, GC376 and Calpain Inhibitor II. The recovery time indicates that the RBD/Nb20 complex needs a relatively short time to return to what it was before the presence of the ligands. For the RMSD the Boceprevir and Calpain Inhibitor II have the shortest interaction times, while Calpain Inhibitor XII shows slightly more interaction, but with significant pose fluctuations. On the other hand, GC376 remains stably bound for a longer duration compared to the other compounds, suggesting that they can potentially interfere with the neutralization process of Nb20.展开更多
In this study, the precipitation behavior of a new austenitic heat-resistant steel （Fe-20Cr-30Ni-2Nb, in at%） was investigated. The effects of alloying addition of boron （B） and lanthanum （La） on the microstruct...In this study, the precipitation behavior of a new austenitic heat-resistant steel （Fe-20Cr-30Ni-2Nb, in at%） was investigated. The effects of alloying addition of boron （B） and lanthanum （La） on the microstructure of the austenitic steel were scrutinized using SEM, EPMA, TEM, and XRD. The results showed that the addition of B enhanced the precipitation of bar-type Laves phase. A small precipitate with high La concentration was observed at the grain boundary in the alloy without aging; similar precipitates without La also presented in region adjacent to the La single phase. This result indicates that La can exist independently and does not contribute to the formation of new compounds. However, in both B- and La-modified alloy, B appeared in the precipitate free zone. In the alloy containing both B and La, only Fe2Nb Laves- phase precipitates, as indicated by the XRD result.展开更多
文摘Virtual screening can be a helpful approach to propose treatments for COVID-19 by developing inhibitors for blocking the attachment of the virus to human cells. This study uses molecular docking, recovery time and dynamics to analyze if potential inhibitors of main protease (M<sup>pro</sup>) of SARS-CoV-2 can interfere in the attachment of nanobodies, specifically Nb20, in the receptor binding domain (RBD) of SARS-CoV-2. The potential inhibitors are four compounds previously identified in a fluorescence resonance energy transfer (FRET)-based enzymatic assay for the SARS-CoV-2 M<sup>pro</sup>: Boceprevir, Calpain Inhibitor II, Calpain Inhibitor XII, and GC376. The findings reveal that Boceprevir has the higher affinity with the RBD/Nb20 complex, followed by Calpain Inhibitor XII, GC376 and Calpain Inhibitor II. The recovery time indicates that the RBD/Nb20 complex needs a relatively short time to return to what it was before the presence of the ligands. For the RMSD the Boceprevir and Calpain Inhibitor II have the shortest interaction times, while Calpain Inhibitor XII shows slightly more interaction, but with significant pose fluctuations. On the other hand, GC376 remains stably bound for a longer duration compared to the other compounds, suggesting that they can potentially interfere with the neutralization process of Nb20.
文摘In this study, the precipitation behavior of a new austenitic heat-resistant steel （Fe-20Cr-30Ni-2Nb, in at%） was investigated. The effects of alloying addition of boron （B） and lanthanum （La） on the microstructure of the austenitic steel were scrutinized using SEM, EPMA, TEM, and XRD. The results showed that the addition of B enhanced the precipitation of bar-type Laves phase. A small precipitate with high La concentration was observed at the grain boundary in the alloy without aging; similar precipitates without La also presented in region adjacent to the La single phase. This result indicates that La can exist independently and does not contribute to the formation of new compounds. However, in both B- and La-modified alloy, B appeared in the precipitate free zone. In the alloy containing both B and La, only Fe2Nb Laves- phase precipitates, as indicated by the XRD result.
