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x17d,uvela, Petar,Liu, J. Jay,Yi, Myunggi,Pomastowski, Paweł P.,Sagandykova, Gulyaim,Belka, Mariusz,David, Jonathan,Bą,czek, Tomasz,Szafrax144,ski, Krzysztof,x17b,ołnowska, Beata,Sławix14 TaylorFrancis 2018 Journal of enzyme inhibition and medicinal chemist Vol.33 No.1
<P><B>Abstract</B></P><P>In this work, a target-based drug screening method is proposed exploiting the synergy effect of ligand-based and structure-based computer-assisted drug design. The new method provides great flexibility in drug design and drug candidates with considerably lower risk in an efficient manner. As a model system, 45 sulphonamides (33 training, 12 testing ligands) in complex with carbonic anhydrase IX were used for development of quantitative structure-activity-lipophilicity (property)-relationships (QSPRs). For each ligand, nearly 5,000 molecular descriptors were calculated, while lipophilicity (log<I>k</I><SUB>w</SUB>) and inhibitory activity (log<I>K</I><SUB>i</SUB>) were used as drug properties. Genetic algorithm-partial least squares (GA-PLS) provided a QSPR model with high prediction capability employing only seven molecular descriptors. As a proof-of-concept, optimal drug structure was obtained by inverting the model with respect to reference drug properties. 3509 ligands were ranked accordingly. Top 10 ligands were further validated through molecular docking. Large-scale MD simulations were performed to test the stability of structures of selected ligands obtained through docking complemented with biophysical experiments.</P>
Jarvas, Gabor,Guttman, Andras,Mix119,kus, Natalia,Bą,czek, Tomasz,Jeong, Sunkyung,Chung, Doo Soo,Pä,toprstý,, Vladimir,Masá,r, Mariá,n,Hutta, Milan,Datinská,, Vladim Elsevier 2020 Trends in analytical chemistry Vol.122 No.-
<P><B>Abstract</B></P> <P>By coupling a sample pretreatment technique of sample clean up and enrichment power with capillary electrophoresis (CE) of high-performance separation, the task of analyzing trace analytes in a complex matrix such as a biological sample can be carried out successfully with ease. This review aims for providing an overview of strategies to couple sample pretreatment techniques with capillary and related microscale (e.g., microchip) electrophoresis, practically adoptable in an automatic manner, without requiring serious modification of existing instruments to install sophisticated interfaces. In-line sample pretreatment techniques based on liquid phase microextraction performed before sample injection and on-line sample preconcentration techniques performed during or after sample injection are discussed with emphasis on the applicability to samples of high conductivity, commonly encountered for biological samples. An overview of the recent developments in microfluidic immobilized enzymatic microreactors which fit excellently to microchip CE is also given.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Recent advances and major trends in sample pretreatment for capillary electrophoresis are summarized. </LI> <LI> In-line and on-line sample pretreatment techniques are discussed with emphasis on biological samples. </LI> <LI> We provide an overview of strategies to couple sample pretreatment techniques with capillary and microchip electrophoresis. </LI> </UL> </P>