Molecular modeling studies of surface decoration of hemoglobin by maleimide PEG

M. Prabhakaran, Belur Manjula, Seetharama Acharya

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Surface decoration of hemoglobin (Hb) with six copies of PEG-5K employing thiolation mediated PEGylation platform neutralizes the vasoaconstricive activity of acellular Hb. The molecular size homogeneity of hexaPEGylated Hb, in spite of the fact that the PEGylation is distributed at multiple sites and PEGylation at each of the sites is not quantitative, is an unusual aspect of this PEGylation reaction. We have introduced three cys residues - Cys-13 (α), Cys-111 (α), and Cys-13 (β) - onto Hb by molecular modeling. This new mutant Hb with four reactive Cys residues has been used to build molecular models of PEGylated Hbs with two, four, six, and eight PEG-chains of different masses. The calculated loss of surface area was used to design and gain insight into the structure and the surface shielding of PEGylated Hbs. The modeling shows the adequate surface coverage of the protein hemoglobin with six copies of PEG-5K chains and also exhibits more surface coverage of the hemoglobin as compared to that afforded by two copies of PEG-20K chains.

Original languageEnglish (US)
Pages (from-to)381-393
Number of pages13
JournalArtificial Cells, Blood Substitutes, and Biotechnology
Issue number4
StatePublished - Aug 1 2006

ASJC Scopus subject areas

  • Biotechnology
  • Biomedical Engineering


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