Computational investigations of HNO in biology

HNO (nitroxyl) has been found to have many physiological effects in numerous biological processes. Computational investigations have been employed to help understand the structural properties of HNO complexes and HNO reactivities in some interesting biologically relevant systems. The following computational aspects were reviewed in this work: 1) structural and energetic properties of HNO isomers; 2) interactions between HNO and non-metal molecules; 3) structural and spectroscopic properties of HNO metal complexes; 4) HNO reactions with biologically important non-metal systems; 5) involvement of HNO in reactions of metal complexes and metalloproteins. Results indicate that computational investigations are very helpful to elucidate interesting experimental phenomena and provide new insights into unique structural, spectroscopic, and mechanistic properties of HNO involvement in biology.

Graphical abstractHNO has been found to play significant roles in many biological processes. Computational results were found to be very helpful to elucidate interesting experimental phenomena and provide new insights into unique structural, spectroscopic, and mechanistic properties of HNO involvement in biology.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► HNO isomer is the global minimum in both ground and excited states. ► A preferable HNO interaction with a non-metal molecule involves terminal H and O. ► The preferable interaction between HNO and a metal center is the N coordination. ► The principal HNO metal binding force is the metal back-donation to HNO π-acid. ► Computational studies help understand HNO reactivities with biological systems.