Computational Analysis of Chemical Space of Natural Compounds Interacting with Sulfotransferases.

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

SUBMITTER: Lessigiarska I 

PROVIDER: S-EPMC8588419 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature