Polarna površina molekula

Polarna površina paracetamola (crveno)

Polarna površina molekula (engl. Polar Surface Area - PSA) definiše se kao suma površina svih polarnih atoma, prvenstveno kiseonika i azota, uključujući atome vodonika koji su vezani za njih.[1][2]

PSA nalazi široku primenu u medicinskoj hemiji, kao parametar za optimizaciju sposobnosti leka da prodre u ćelije. Molekuli sa polarnom površinom većom od 140 angstroma kvadratnih ulavnom ispoljavaju slabu permeabilnost ćelijskih membrana. Da bi molekuli prošli kroz krvno-moždanu barijeru (i delovali na receptorima centralnog nervnog sistema), obično je neophodno da imaju PSA manju od 60 angstroma kvadratnih.

Povezano

Reference

  1. ↑ Ertl, P., Rohde, B., Selzer, P. Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties. J. Med. Chem. 2000, 43, 3714–3717. (DOI:10.1021/jm000942e)
  2. ↑ Ertl, P. Polar Surface Area[mrtav link], in Molecular Drug Properties, R. Mannhold (ed), Wiley-VCH, pp. 111–126, 2007

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