Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases

The aim of this study was to investigate the chemical space and interactions of natural compounds with sulfotransferases (SULTs) using ligand- and structure-based in silico methods. An in-house library of natural ligands (hormones, neurotransmitters, plant-derived compounds and their metabolites) re...

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Autores principales:	Iglika Lessigiarska, Yunhui Peng, Ivanka Tsakovska, Petko Alov, Nathalie Lagarde, Dessislava Jereva, Bruno O. Villoutreix, Arnaud B. Nicot, Ilza Pajeva, Tania Pencheva, Maria A. Miteva
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	sulfotransferase SULT1A1 natural compounds ANOVA PCA cluster analysis Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/881ad93c36fb4f09b34ebbf847c8a805
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spelling	oai:doaj.org-article:881ad93c36fb4f09b34ebbf847c8a8052021-11-11T18:23:15ZComputational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases10.3390/molecules262163601420-3049https://doaj.org/article/881ad93c36fb4f09b34ebbf847c8a8052021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6360https://doaj.org/toc/1420-3049The aim of this study was to investigate the chemical space and interactions of natural compounds with sulfotransferases (SULTs) using ligand- and structure-based in silico methods. An in-house library of natural ligands (hormones, neurotransmitters, plant-derived compounds and their metabolites) reported to interact with SULTs was created. Their chemical structures and properties were compared to those of compounds of non-natural (synthetic) origin, known to interact with SULTs. The natural ligands interacting with SULTs were further compared to other natural products for which interactions with SULTs were not known. Various descriptors of the molecular structures were calculated and analyzed. Statistical methods (ANOVA, PCA, and clustering) were used to explore the chemical space of the studied compounds. Similarity search between the compounds in the different groups was performed with the ROCS software. The interactions with SULTs were additionally analyzed by docking into different experimental and modeled conformations of SULT1A1. Natural products with potentially strong interactions with SULTs were outlined. Our results contribute to a better understanding of chemical space and interactions of natural compounds with SULT enzymes and help to outline new potential ligands of these enzymes.Iglika LessigiarskaYunhui PengIvanka TsakovskaPetko AlovNathalie LagardeDessislava JerevaBruno O. VilloutreixArnaud B. NicotIlza PajevaTania PenchevaMaria A. MitevaMDPI AGarticlesulfotransferaseSULT1A1natural compoundsANOVAPCAcluster analysisOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6360, p 6360 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	sulfotransferase SULT1A1 natural compounds ANOVA PCA cluster analysis Organic chemistry QD241-441
spellingShingle	sulfotransferase SULT1A1 natural compounds ANOVA PCA cluster analysis Organic chemistry QD241-441 Iglika Lessigiarska Yunhui Peng Ivanka Tsakovska Petko Alov Nathalie Lagarde Dessislava Jereva Bruno O. Villoutreix Arnaud B. Nicot Ilza Pajeva Tania Pencheva Maria A. Miteva Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases
description	The aim of this study was to investigate the chemical space and interactions of natural compounds with sulfotransferases (SULTs) using ligand- and structure-based in silico methods. An in-house library of natural ligands (hormones, neurotransmitters, plant-derived compounds and their metabolites) reported to interact with SULTs was created. Their chemical structures and properties were compared to those of compounds of non-natural (synthetic) origin, known to interact with SULTs. The natural ligands interacting with SULTs were further compared to other natural products for which interactions with SULTs were not known. Various descriptors of the molecular structures were calculated and analyzed. Statistical methods (ANOVA, PCA, and clustering) were used to explore the chemical space of the studied compounds. Similarity search between the compounds in the different groups was performed with the ROCS software. The interactions with SULTs were additionally analyzed by docking into different experimental and modeled conformations of SULT1A1. Natural products with potentially strong interactions with SULTs were outlined. Our results contribute to a better understanding of chemical space and interactions of natural compounds with SULT enzymes and help to outline new potential ligands of these enzymes.
format	article
author	Iglika Lessigiarska Yunhui Peng Ivanka Tsakovska Petko Alov Nathalie Lagarde Dessislava Jereva Bruno O. Villoutreix Arnaud B. Nicot Ilza Pajeva Tania Pencheva Maria A. Miteva
author_facet	Iglika Lessigiarska Yunhui Peng Ivanka Tsakovska Petko Alov Nathalie Lagarde Dessislava Jereva Bruno O. Villoutreix Arnaud B. Nicot Ilza Pajeva Tania Pencheva Maria A. Miteva
author_sort	Iglika Lessigiarska
title	Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases
title_short	Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases
title_full	Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases
title_fullStr	Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases
title_full_unstemmed	Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases
title_sort	computational analysis of chemical space of natural compounds interacting with sulfotransferases
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/881ad93c36fb4f09b34ebbf847c8a805
work_keys_str_mv	AT iglikalessigiarska computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT yunhuipeng computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT ivankatsakovska computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT petkoalov computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT nathalielagarde computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT dessislavajereva computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT brunoovilloutreix computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT arnaudbnicot computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT ilzapajeva computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT taniapencheva computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases AT mariaamiteva computationalanalysisofchemicalspaceofnaturalcompoundsinteractingwithsulfotransferases
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Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases

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