Background This research work included bioinformatics modeling of the dipotassium-trioxohydroxytetrafluorotriborate-halogenated boroxine molecule, as well as simulation and prediction of structural interactions between the halogenated boroxine molecule, human carbonic anhydrase, and human catalase structures. Using computational methods, we tried to confirm the inhibitory effect of halogenated boroxine on the active sites of these previously mentioned enzymes. The three-dimensional crystal structures of human catalase (PDB ID: 1DGB) and human carbonic anhydrase (PDB ID: 6FE2) were retrieved from RCSB Protein Data Bank and the protein preparation was performed using AutoDock Tools. ACD/ChemSketch and ChemDoodle were used for creating the three-dimensional structure of halogenated boroxine. Molecular docking was performed using AutoDock Vina, while the results were visualized using PyMOL. Results Results obtained in this research are showing evidence that there are interactions between the halogenated boroxine molecule and both previously mentioned proteins (human carbonic anhydrase and human catalase) in their active sites, which led us to the conclusion that the inhibitory function of halogenated boroxine has been confirmed. Conclusion These findings could be an important step in determining the exact mechanisms of inhibitory activity and will hopefully serve in further research purposes of complex pharmacogenomics studies.

This paper provides an overview of the seven possible hand-related traits, with an idea to estimate the statistical phenotypic association between them. The traits observed in this study were: midphalangeal hair, Hitchhiker’s thumb, extensibility of proximal joint of thumb, digital index, nail shape, crooked fifth finger and hand clasping. The mentioned characteristics were observed in 7431 unrelated subjects, with approximately equal gender distribution. For each case, three groups were formed: total, male and female. The subjects were evenly distributed throughout Bosnia and Herzegovina’s various geographical regions, and they properly represent the country’s national and ethnic composition. The Chi-squared test was used to determine the statistical significance of the association between these traits, while Fisher’s exact test was utilized as an extra test to analyze the association between each pair of observed features. Also, Chi-squared test was applied for observing differences in the frequencies of the phenotypic characteristics of the hand between the genders. Following traits were shown to have a statistically significant association: midphalangeal hair-Hitchhiker’s thumb, midphalangeal hair – digital index, midphalangeal hair – nail shape, midphalangeal hair – crooked fifth finger, Hitchhiker’s thumb- extensibility of proximal joint of thumb, digital index – nail shape, digital index -crooked fifth finger, midphalangeal hair – hand clasping, crooked fifth finger – hand clasping. Analysis of differences in the frequencies of the observed phenotypic traits of the hand according to the genders showed statistical significance for D, Dht, Ref and Lf.

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Essential role in replication and transcription of coronavirus makes the main protease of SARS-CoV-2 a great traget for drug design. The aim of this study was to predict structural interactions of compounds isolated from the Bosnian-Herzegovinian endemic plant Knautia sarajevensis (G. Beck) Szabó against the 3CLpro of SARS-CoV-2 virus. The three-dimensional crystal structure of SARS-CoV-2 main protease was retrieved from the RCSB Protein Data Bank and the three-dimensional structures of isolated compounds were obtained from the PubChem database. Active site was predicted using PrankWeb, while the preparation of protease and compounds was performed using AutoDock Tools and OpenBabel. Molecular docking was carried out using AutoDock Vina. Structural interactions are visualised and analyzed using PyMOL, LigPlus and UCSF Chimera. Apigenin, kaempferol, myricetin and quercetin showed the highest binding affinity for SARS-CoV-2 main protease and formed significant hydrogen bonds with the given protein. Results obtained in this study are in accordance with previous studies and showed that these compounds could potentially have antiviral effects against SARS-CoV-2. These findings indicate that K. sarajevensis could be potentially utilized as an adjuvant in the treatment of coronavirus disease 2019, but further pharmacological studies are required in order to prove the potential medicinal use of the plant.

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