engleski

Molecular Modelling and Lipophilicity in Research of Drugs and Chemicals

Molecular modeling is a method which describes the structure of a molecule by means of numbers called indices ( W, X, J, I ). They are calculated starting from the graph of the suppressed hydrogen of the molcule studied which subsequently regress in relation with lipophilicity or biological properties. The lipophilicity of the flavonoids investigated is correlated very efficiently by the van der Waals volume. It may be considered that non-specific behavior ( including lipophilicity ) of molecules is based mainly on their size and polarity. In conclusion, van der Waals volume as well as lipophilicity are uselful parameters for structure-activity analysis and especially in designing of drugs because these parameters can easily be calculated for a wide variety of molecules.

molecular modeling, lipophilicity, partition coefficient

nije evidentirano