Abstract:
:Geometries and energies of formation of bilirubin formed by reduction of biliverdin via three meso carbon sites, the beta, gamma and delta positions, have been calculated using semiempirical methods. It has been shown that gamma-bilirubin with a ridge-tile conformation forms six intramolecular hydrogen bonds and is the most stable of the three above mentioned positions by at least 22 kcal mol(-1). Reduction pathways for beta-, gamma- and delta-bilirubin formations from biliverdin are studied in detail. The roles of loss of conjugation and hydrogen bond formations in stability of different conformers have been discussed. Gamma-bilirubin was fully optimized by using ab initio methods. Fine refinements of calculated results show excellent agreement with experimental results.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Zahedi M,Kamalipour M,Safari Ndoi
10.1007/s00894-002-0078-9subject
Has Abstractpub_date
2002-04-01 00:00:00pages
113-8issue
4eissn
1610-2940issn
0948-5023journal_volume
8pub_type
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