Elucidation of novel compounds and epitope-based peptide vaccine design against C30 endopeptidase regions of SARS-CoV-2 using immunoinformatics approaches.

There has been progressive improvement in immunoinformatics approaches for epitope-based peptide design. Computational-based immune-informatics approaches were applied to identify the epitopes of SARS-CoV-2 to develop vaccines. The accessibility of the SARS-CoV-2 protein surface was analyzed, and hexa-peptide sequences (KTPKYK) were observed having a maximum score of 8.254, located between amino acids 97 and 102, whereas the FSVLAC at amino acids 112 to 117 showed the lowest score of 0.114. The surface flexibility of the target protein ranged from 0.864 to 1.099 having amino acid ranges of 159 to 165 and 118 to 124, respectively, harboring the FCYMHHM and YNGSPSG hepta-peptide sequences. The surface flexibility was predicted, and a 0.864 score was observed from amino acids 159 to 165 with the hepta-peptide (FCYMHHM) sequence. Moreover, the highest score of 1.099 was observed between amino acids 118 and 124 against YNGSPSG. B-cell epitopes and cytotoxic T-lymphocyte (CTL) epitopes were also identified against SARS-CoV-2. In molecular docking analyses, -0.54 to -26.21 kcal/mol global energy was observed against the selected CTL epitopes, exhibiting binding solid energies of -3.33 to -26.36 kcal/mol. Based on optimization, eight epitopes (SEDMLNPNY, GSVGFNIDY, LLEDEFTPF, DYDCVSFCY, GTDLEGNFY, QTFSVLACY, TVNVLAWLY, and TANPKTPKY) showed reliable findings. The study calculated the associated HLA alleles with MHC-I and MHC-II and found that MHC-I epitopes had higher population coverage (0.9019% and 0.5639%) than MHC-II epitopes, which ranged from 58.49% to 34.71% in Italy and China, respectively. The CTL epitopes were docked with antigenic sites and analyzed with MHC-I HLA protein. In addition, virtual screening was conducted using the ZINC database library, which contained 3,447 compounds. The 10 top-ranked scrutinized molecules (ZINC222731806, ZINC077293241, ZINC014880001, ZINC003830427, ZINC030731133, ZINC003932831, ZINC003816514, ZINC004245650, ZINC000057255, and ZINC011592639) exhibited the least binding energy (-8.8 to -7.5 kcal/mol). The molecular dynamics (MD) and immune simulation data suggest that these epitopes could be used to design an effective SARS-CoV-2 vaccine in the form of a peptide-based vaccine. Our identified CTL epitopes have the potential to inhibit SARS-CoV-2 replication.

Biogeography of Black Mold Aspergillus niger: Global Situation and Future Perspective under Several Climate Change Scenarios Using MaxEnt Modeling

Climate change impacts represent one of the most important ecological and medical issues during this century. Several fungal species will change their distribution through space and time as a response to climate changes. This will rearrange many fungal diseases throughout the world. One of the most important and very common fungi is the black mold Aspergillus niger. The COVID-19 pandemic reforms the way in which mycologists think about this fungus as an emerging healthy issue. Through this work, about one thousand records of Aspergillus niger were used to model its current and future global distribution using 19 bioclimatic variables under several climate change scenarios. Maximum entropy implemented in Maxent was chosen as the modeling tool, especially with its accuracy and reliability over the other modeling techniques. The annual mean temperature (bio 1) forms the most contributed climatological parameter to black mold distribution. The produced current distribution model came compatible with the real distribution of the species with a cosmopolitan range. The rise of temperature due to global warming will form a limitation to Aspergillus niger through several parts of its range. The generated maps of the future status of this fungus under two different RCPs for 2050 and 2070, indicate several parts that become free from black mold due to temperature limitations. The present results need more intensive future evaluation using data science and GIS, especially on a local scale including more ecological parameters other than climatological data.