Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases - Archive ouverte HAL Access content directly
Journal Articles Molecules Year : 2021

Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases

(1, 2) , (3, 4) , (2) , (2) , (5) , (2) , (6) , (7, 8) , (2) , (2) , (3)
1
2
3
4
5
6
7
8

Abstract

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.
Fichier principal
Vignette du fichier
molecules-26-06360.pdf (7.92 Mo) Télécharger le fichier
Origin : Publisher files allowed on an open archive

Dates and versions

hal-03448343 , version 1 (25-11-2021)

Licence

Attribution - CC BY 4.0

Identifiers

Cite

Iglika Lessigiarska, Yunhui Peng, Ivanka Tsakovska, Petko Alov, Nathalie Lagarde, et al.. Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases. Molecules, 2021, 26 (21), pp.6360. ⟨10.3390/molecules26216360⟩. ⟨hal-03448343⟩
29 View
25 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More