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Effect of Distal Interactions on NO Binding to Heme: a DFT study
  • Reza Omidyan,
  • Fatemeh Fateminasab
Reza Omidyan
University of Isfahan

Corresponding Author:[email protected]

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Fatemeh Fateminasab
University of Isfahan
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Abstract

In addition to solvent, the effect of distal histidine on ligation of NO to Ferrous-Heme using high level density functional theoretical methods as well as the QTAIM, has been investigated. It has been predicted that the distal histidine as well as microhydration, lead to a significant stabilization on the binding of NO to 6 coordinated Heme-FeII (roughly by 2.70 kcal mol-1). This is while, no significant alteration on binding energy of NO to 5 coordinated Ferrous-heme has been determined. Concerning the bond nature of FeII-NO in heme, the QTAIM analysis predicts a partially ionic/covalent interaction. From computational perspective, it has been also revealed that microhydration is quite more reliable than that of implicit solvent model in describing the weak interactions in biological systems.