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

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Published: Aug 31, 2017
DOI: https://doi.org/10.2298/JSC161126044T
Keywords:
IFN-α-2a IFN-α-2b IFN-β-1a pegylation transition state DFT

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Mohammad Taqavian
Biosun Pharmed, Co., Tehran
Daryoush Abedi
Biosun Pharmed, Co., Tehran
Fatemeh Zigheimat
Biosun Pharmed, Co., Tehran
Leila Zeidabadinejad
Biosun Pharmed, Co., Tehran

Abstract

Ab initio and DFT calculations have been carried out to study the reaction mechanism between IFN-α-2a, IFN-α-2b and IFN-β-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-α-2a, IFN-α-2b and IFN-β-1a, respectively.

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How to Cite
[1]
M. Taqavian, D. Abedi, F. Zigheimat, and L. Zeidabadinejad, “Theoretical study on pegylation reaction mechanisms of IFN-α-2a, IFN-α-2b and IFN-β-1a”, J. Serb. Chem. Soc., vol. 82, no. 7-8, pp. 841–850, Aug. 2017.
Issue
Vol. 82 No. 7-8 (2017)
Section
Theoretical Chemistry

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