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Title: Towards intelligent drug design system: Application of artificial dipeptide receptor library in QSAR-oriented studies
Authors: Bąk, Andrzej
Kozik, Violetta
Walczak, Małgorzata
Frączyk, Justyna
Kamiński, Zbigniew
Kolesińska, Beata
Smoliński, Adam
Jampilek, Josef
Keywords: Artificial dipeptide library; CoMSA; IVE-PLS; PX2 inhibitors; Stochastic model validation
Issue Date: 2018
Citation: Molecules, Vol. 23, iss. 8 (2018), Art. No. 1964
Abstract: The pharmacophore properties of a new series of potential purinoreceptor (P2X) inhibitors determined using a coupled neural network and the partial least squares method with iterative variable elimination (IVE-PLS) are presented in a ligand-based comparative study of the molecular surface by comparative molecular surface analysis (CoMSA). Moreover, we focused on the interpretation of noticeable variations in the potential selectiveness of interactions of individual inhibitor-receptors due to their physicochemical properties; therefore, the library of artificial dipeptide receptors (ADP) was designed and examined. The resulting library response to individual inhibitors was arranged in the array, preprocessed and transformed by the principal component analysis (PCA) and PLS procedures. A dominant absolute contribution to PC1 of the Glu attached to heptanoic gating acid and Phe bonded to the linker m-phenylenediamine/triazine scaffold was revealed by the PCA. The IVE-PLS procedure indicated the receptor systems with predominant Pro bonded to the linker and Glu, Gln, Cys and Val directly attached to the gating acid. The proposed comprehensive ligand-based and simplified structure-based methodology allows the in-depth study of the performance of peptide receptors against the tested set of compounds.
DOI: 10.3390/molecules23081964
ISSN: 1420-3049
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