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Title: Analysis of interactions between ligands and 5-HT1A and 5-HT7 serotonin receptors using molecular modeling methods


Doctoral dissertation consists of three main parts. The first part describes conformational analysis of broad group of complex arylpiperazines, using simulation of water environment, connected with analysis and review of all available data about conformations of long-chain arylpiperazines, obtained with the use of crystallographic and NMR spectroscopic methods. As a result, the most probable, energetically favorable conformation of those compounds was established. Such conformation stable in solution may correspond (however not necessarily) to the bioactive conformation in the receptor. The second part focuses on modeling of interactions between 5-HT1A serotonin receptor and conformalionaly flexible, long-chain arylpiperazines, containing butyl and 2-butenyl linker (ligand binding mode determination), and validation of the model in activity prediction experiments. In those studies automated docking of ligands to multiconformational population of receptor models was performed, to reflect the flexibility of both ligands and receptors. The third part concerns modeling of 5-HT7 serotonin receptor and analysis of its interactions with different classes of its antagonists. Considering similarities between 5-HTiA and 5-HT7 receptors, modeling of 5-HT7 receptor was based on data and experience gained during modeling of 5-HT1A receptor. Information about structure-affinity and stru ; cture-selectivity relationships was included in new pharmacophore model for 5-HT7 receptor antagonism, which was based on analysis of direct interactions between ligands and receptor model.

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Level of degree:

2 - studia doktoranckie

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Wydział Farmaceutyczny


Bojarski, Andrzej J

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pol; eng

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tylko w bibliotece

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Last modified:

Mar 7, 2023

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Nov 21, 2012

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ZB-105982 Mar 7, 2023


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