Vaccine Design from the Ensemble of Surface Glycoprotein Epitopes of SARS-CoV-2: An Immunoinformatics Approach
VACCINES
Authors: Rahman, Noor; Ali, Fawad; Basharat, Zarrin; Shehroz, Muhammad; Khan, Muhammad Kazim; Jeandet, Philippe; Nepovimova, Eugenie; Kuca, Kamil; Khan, Haroon
Abstract
The present study aimed to work out a peptide-based multi-epitope vaccine against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). We predicted different B-cell and T-cell epitopes by using the Immune Epitopes Database (IEDB). Homology modeling of the construct was done using SWISS-MODEL and then docked with different toll-like-receptors (TLR4, TLR7, and TLR8) using PatchDock, HADDOCK, and FireDock, respectively. From the overlapped epitopes, we designed five vaccine constructs C1-C5. Based on antigenicity, allergenicity, solubility, different physiochemical properties, and molecular docking scores, we selected the vaccine construct 1 (C1) for further processing. Docking of C1 with TLR4, TLR7, and TLR8 showed striking interactions with global binding energy of -43.48, -65.88, and -60.24 Kcal/mol, respectively. The docked complex was further simulated, which revealed that both molecules remain stable with minimum RMSF. Activation of TLRs induces downstream pathways to produce pro-inflammatory cytokines against viruses and immune system simulation shows enhanced antibody production after the booster dose. In conclusion, C1 was the best vaccine candidate among all designed constructs to elicit an immune response SARS-CoV-2 and combat the coronavirus disease (COVID-19).
Identification of efficient promoters and selectivity trends in high temperature Fischer-Tropsch synthesis over supported iron catalysts
APPLIED CATALYSIS B-ENVIRONMENTAL
Authors: Barrios, Alan J.; Gu, Bang; Luo, Yuan; Peron, Deizi, V; Chernavskii, Petr A.; Virginie, Mirella; Wojcieszak, Robert; Thybaut, Joris W.; Ordomsky, Vitaly V.; Khodakov, Andrei Y.
Abstract
In this work, 29 elements were evaluated as promoters for silica supported iron catalysts for high temperature Fischer-Tropsch synthesis using a high-throughput experimentation unit. The selected promoters include alkali/alkaline metals, transition metals, precious metals and lanthanides. Several general selectivity trends were observed and discussed. The selectivity enhancement to light olefins requires maintaining low selectivity to methane and light paraffins and at the same time, slowing the chain growth to the C5+ hydrocarbons. A major increase in Fischer-Tropsch rate principally due to higher intrinsic site activity, was observed over the catalysts promoted with metals with low melting points such as tin, antimony, bismuth and lead. These promoted catalysts also exhibited better stability. The effect of the promotion with tin and antimony on the olefin selectivity was not noticeable, while the presence of bismuth and lead results in the major enhancement of the selectivity to light olefins, lower methane and C-2-C-4 paraffin selectivities.