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Six-membered cyclic ureas as HIV-1 protease inhibitors: a QSAR study based on CODESSA PRO approach. Quantitative structure-activity relationships
Journal article   Peer reviewed

Six-membered cyclic ureas as HIV-1 protease inhibitors: a QSAR study based on CODESSA PRO approach. Quantitative structure-activity relationships

Alan R Katritzky, Alexander Oliferenko, Andre Lomaka and Mati Karelson
Bioorganic & medicinal chemistry letters, Vol.12(23), pp.3453-3457
02/12/2002
PMID: 12419382

Abstract

HIV Protease Inhibitors - chemistry HIV Protease Inhibitors - pharmacology HIV-1 - drug effects HIV-1 - enzymology Hydrogen Bonding Hydrophobic and Hydrophilic Interactions Kinetics Pyrimidinones - chemistry Pyrimidinones - pharmacology Quantitative Structure-Activity Relationship Regression Analysis Software Urea - analogs & derivatives Urea - pharmacology
Quantitative structure-activity relationships (QSAR) for HIV-1 protease inhibitory activity of substituted tetrahydropyrimidinones have been produced using CODESSA PRO methodology and software. The best four-parameter equation (R(2)(cv)=0.847) allowed us to reveal two main structural factors which are strongly correlated with the title activity: molecular hydrophobicity and ability to form hydrogen bonds with the target enzyme.

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