structural dynamics
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2022 ◽  
Vol 166 ◽  
pp. 108407
Felix Schneider ◽  
Iason Papaioannou ◽  
Daniel Straub ◽  
Christoph Winter ◽  
Gerhard Müller

2022 ◽  
Vol 389 ◽  
pp. 114344
Pouria Behnoudfar ◽  
Gabriele Loli ◽  
Alessandro Reali ◽  
Giancarlo Sangalli ◽  
Victor M. Calo

2022 ◽  
Philipp K Zuber ◽  
Tina Daviter ◽  
Ramona Heissmann ◽  
Ulrike Persau ◽  
Kristian Schweimer ◽  

The two-domain protein RfaH, a paralog of the universally conserved NusG/Spt5 transcription factors, is regulated by autoinhibition coupled to the reversible conformational switch of its 60- residue C-terminal KOW domain between an α-hairpin and a β-barrel. In contrast, NusG/Spt5-KOW domains only occur in the β-barrel state. To understand the principles underlying the drastic fold switch in RfaH, we elucidated the thermodynamic stability and the structural dynamics of two RfaH- and four NusG/Spt5-KOW domains by combining biophysical and structural biology methods. We find that the RfaH-KOW β-barrel is thermodynamically less stable than that of most NusG/Spt5-KOWs and we show that it is in equilibrium with a globally unfolded species, which, strikingly, contains two helical regions that prime the transition towards the α-hairpin. Our results suggest that transiently structured elements in the unfolded form might drive the global folding transition in metamorphic proteins in general.

2022 ◽  
Vol 12 ◽  
Faez Iqbal Khan ◽  
Fakhrul Hassan ◽  
Dakun Lai

Various metabolites identified with therapeutic mushrooms have been found from different sources and are known to have antibacterial, antiviral, and anticancer properties. Over thousands soil growth-based mushroom metabolites have been discovered, and utilized worldwide to combat malignancy. In this study, psilocybin-mushroom that contains the psychedelic compounds such as psilacetin, psilocin, and psilocybine were screened and found to be inhibitors of SARS-CoV-2 Mprotease. It has been found that psilacetin, psilocin, and psilocybine bind to Mprotease with −6.0, −5.4, and −5.8 kcal/mol, respectively. Additionally, the psilacetin was found to inhibit human interleukin-6 receptors to reduce cytokine storm. The binding of psilacetin to Mprotease of SARS-CoV-2 and human interleukin-6 receptors changes the structural dynamics and Gibbs free energy patterns of proteins. These results suggested that psilocybin-mushroom could be utilized as viable potential chemotherapeutic agents for SARS-CoV-2.

Alexandra A. Koegel ◽  
Eve M. Mozur ◽  
Iain W. H. Oswald ◽  
Niina H. Jalarvo ◽  
Timothy R. Prisk ◽  

Gabriel C. Halford ◽  
Qingmu Deng ◽  
Annie Gomez ◽  
Tianna Green ◽  
Jill M. Mankoff ◽  

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