Single transition state for sulfonato group (SO3) transfer between pyridine nucleophiles

1985 ◽  
Vol 107 (14) ◽  
pp. 4327-4331 ◽  
Author(s):  
Nicholas Bourne ◽  
Andrew Hopkins ◽  
Andrew Williams
Keyword(s):  
Transition State ◽  
Single Transition

scholarly journals Theoretical study on pegylation reaction mechanisms of IFN-α-2a, IFN-α-2b and IFN-β-1a

2017 ◽  
Vol 82 (7-8) ◽  
pp. 841-850
Author(s):  
Mohammad Taqavian ◽  
Daryoush Abedi ◽  
Fatemeh Zigheimat ◽  
Leila Zeidabadinejad
Keyword(s):  
Polyethylene Glycol ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Transition State ◽  
Reaction Mechanisms ◽  
Theoretical Study ◽  
Computational Study ◽  
Single Transition ◽  
Experimental Works ◽  
Ab Initio And Dft

Ab initio and DFT calculations have been carried out to study the reaction mechanism between interferons (IFNs) ?-2a, ?-2b and ?-1a and polyethylene glycol (PEG) group. The calculations show that the mechanisms are concerted, in agreement with the results of experimental works. However, although it appears that there is one single transition state, the characteristics of its structure reveal a very synchronous reaction mechanism. The reactions are clearly exothermic and as well have feasible activation energies. Our computational study shows that the lowest transition state energies are related to Lys 134, His 34 and Met 1 of IFN-?-2a, IFN-?-2b and IFN-?-1a, respectively.

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