Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens.

ABSTRACT: In this review, applications of various molecular modelling methods in the study of estrogens and xenoestrogens are summarized. Selected biomolecules that are the most commonly chosen as molecular modelling objects in this field are presented. In most of the reviewed works, ligand docking using solely force field methods was performed, employing various molecular targets involved in metabolism and action of estrogens. Other molecular modelling methods such as molecular dynamics and combined quantum mechanics with molecular mechanics have also been successfully used to predict the properties of estrogens and xenoestrogens. Among published works, a great number also focused on the application of different types of quantitative structure-activity relationship (QSAR) analyses to examine estrog

SUBMITTER: Mazurek AH 

PROVIDER: S-EPMC7504198 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature