Introduction: The COVID-19 pandemic has cast a heavy toll in human lives and global economics. is caused by the SARS-CoV-2 virus, which infects cells via its spike protein binding ACE2. Methods: To discover potential inhibitory peptidomimetic macrocycles for spike/ACE2 complex we deployed Artificial Intelligence guided virtual screening with three distinct strategies: 1) Allosteric inhibitors 2...

in the present study, the antimicrobial tests of patchouli oil were studied by using molecular docking technology and antimicrobial test in vitro. five biological macromolecule enzymes, required by the bacteria in the process of biosynthesis were selected as target molecules. five antibiotics benzylpenicillin, sulfadiazine, trimethoprim, rifampicin and ciprofloxacin, which are generally acknowle...

the antidiuretic effect of arginine vasopressin (avp) is mediated by the vasopressin v2 receptor. the docking study of avp as a ligand to v2 receptor helps in identifying important amino acid residues that might be involved in avp binding for predicting the lowest free energy state of the protein complex. whereas previous researchers were not able to detect the exact site of the ligand-receptor...

objective(s): recently we reported that the soybean 15-lipoxygenase (slo) inhibitory activity of pyrimido[4,5-b][l,4]benzothiazines largely depends on the orientation of sulfur atom of thiazine core towards feiii-oh in the active site pocket of the enzyme with subsequent oxidation of sulfur to sulfoxide. in this paper the results of a comparative study on the slo inhibitory activities of the me...

background: luxi is a component of the quorum sensing signaling pathway in vibrio fischeri responsible for the inducer synthesis that is essential for bioluminescence. methods: homology modeling of luxi was carried out using phyre2 and refined with the galaxyweb server. five models were generated and evaluated by errat, anolea, qmean6, and procheck. results: five refined models were generated b...

In the course of a PhD-project measures were developed, implemented and evaluated, which aim at integrating aspects of sustainability into pig fattening. The selected measures comprise an increase of space allowance for the animals, provision of straw as enrichment material, omission of tail docking, use of GMO-free feedstuffs and improvement of animal health monitoring by reporting slaughterho...

Data of 5,390 Merino lambs born from 1986 to 2007 (approximately 6.9 generations) were used to derive genetic parameters and trends for age-specific and overall lamb survival on the underlying scale, as well as for lamb birth weight, using Gibbs sampling. The majority of lambs were descended from lines that were divergently selected for the ability of ewes to rear multiples. The line selected i...