Polarna površina molekula Vidi još Reference Spoljašnje veze Мени за навигацију10.1021/jm000942ePolar Surface AreaInteractive Polar Surface Area calculatorFree, Programmable TPSA Calculator
ХеминформатикаМедицинска хемија
engl.kiseonikaazotamedicinskoj hemijiangstromakrvno-moždanu barijerucentralnog nervnog sistema
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Polarna površina molekula
Иди на навигацију
Иди на претрагу
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.
Vidi još
- Lipinskijevo pravilo petice
- Biofarmaceutski klasifikacioni sistem
Heminformatika- Chemistry Development Kit
- JOELib
Reference
^ 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)
^ Ertl, P. Polar Surface Area, in Molecular Drug Properties, R. Mannhold (ed), Wiley-VCH, pp. 111–126, 2007
Spoljašnje veze
- Interactive Polar Surface Area calculator
- Free, Programmable TPSA Calculator
Категорије:
- Хеминформатика
- Медицинска хемија
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