Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens
| Autor: | Thomas Simonson, Anna Helena Mazurek, Dariusz Maciej Pisklak, Łukasz Szeleszczuk |
|---|---|
| Přispěvatelé: | Département de Biologie de l'École polytechnique (X-DEP-BIO), École polytechnique (X), Laboratoire de Biologie Structurale de la Cellule (BIOC), École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Models
Molecular 0301 basic medicine Quantitative structure–activity relationship Quantitative Structure-Activity Relationship Review 01 natural sciences Quantum molecular dynamics Molecular mechanics Catalysis Force field (chemistry) Xenobiotics lcsh:Chemistry Inorganic Chemistry 03 medical and health sciences Molecular dynamics Modelling methods estradiol Animals Humans [SDV.BBM]Life Sciences [q-bio]/Biochemistry Molecular Biology Physical and Theoretical Chemistry lcsh:QH301-705.5 Molecular Biology Spectroscopy 010405 organic chemistry Chemistry xenoestrogens Organic Chemistry General Medicine 0104 chemical sciences Computer Science Applications Crystal structure prediction molecular modelling Density Functional Theory (DFT) 030104 developmental biology lcsh:Biology (General) lcsh:QD1-999 Docking (molecular) docking Biological system estrogens |
| Zdroj: | International Journal of Molecular Sciences International Journal of Molecular Sciences, MDPI, 2020, 21, ⟨10.3390/ijms21176411⟩ International Journal of Molecular Sciences, Vol 21, Iss 6411, p 6411 (2020) |
| ISSN: | 1661-6596 1422-0067 |
| DOI: | 10.3390/ijms21176411⟩ |
| Popis: | International audience; 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 estrogen's structures and activities. Although the interactions between estrogens and xenoestrogens with various proteins are the most commonly studied, other aspects such as penetration of estrogens through lipid bilayers or their ability to adsorb on different materials are also explored using theoretical calculations. Apart from molecular mechanics and statistical methods, quantum mechanics calculations are also employed in the studies of estrogens and xenoestrogens. Their applications include computation of spectroscopic properties, both vibrational and Nuclear Magnetic Resonance (NMR), and also in quantum molecular dynamics simulations and crystal structure prediction. The main aim of this review is to present the great potential and versatility of various molecular modelling methods in the studies on estrogens and xenoestrogens. |
| Databáze: | OpenAIRE |
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