Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin

János J. Szórád, Eszter P. Faragó, Anita Rágyanszki, Franco A. Cimino, Béla Fiser, Michael C. Owen, Balázs Jójárt, Claudio A. Morgado, Milán Szori, Svend J.Knak Jensen, Imre G. Csizmadia, Béla Viskolcz

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Abstract

The global minimum (GM) structure of opiorphin (QRFSR) and its seven derivatives (qRFSR, QrFSR, QRfSR, QRFsR, QRFSr, QRYSR, QRySR) were explored using molecular mechanics method. Based on STRIDE analysis, most of the conformers possessed no secondary structures. Among global minima, only QrFSR epimer contained a β-turn formed between glutamine (Q1) and serine (S4) residues. The most common hydrogen bonds were formed between the 2nd arginine (R2) and glutamine (Q1) which also appeared in some GMs. According to DFT calculations (ωB97X-D/cc-pVTZ//B3LYP/6-31G(d)), the overall epimerization of the GM structures is a downhill process in the presence of an OH/H2O2 redox system

Original languageEnglish
Pages (from-to)29-38
Number of pages10
JournalChemical Physics Letters
Volume626
DOIs
Publication statusPublished - Jul 17 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Szórád, J. J., Faragó, E. P., Rágyanszki, A., Cimino, F. A., Fiser, B., Owen, M. C., Jójárt, B., Morgado, C. A., Szori, M., Jensen, S. J. K., Csizmadia, I. G., & Viskolcz, B. (2015). Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin. Chemical Physics Letters, 626, 29-38. https://doi.org/10.1016/j.cplett.2015.03.008