Estradiol derivative screening method for solid-phase recognition of estrogen receptor

A technology of estrogen receptor and screening method, which is applied in the field of biomaterials, can solve the problems of no unified screening method, and achieve the effect of increasing binding stability and shortening the binding time

Pending Publication Date: 2021-11-02
TSINGHUA UNIV
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Problems solved by technology

[0004] However, there is no unified screening method in related technologies

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  • Estradiol derivative screening method for solid-phase recognition of estrogen receptor
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  • Estradiol derivative screening method for solid-phase recognition of estrogen receptor

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Embodiment Construction

[0025] The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only a part of the embodiments of the present invention, but not all of the embodiments. The following description of at least one exemplary embodiment is merely illustrative in nature and is in no way intended to limit the invention, its application, or uses. Based on the embodiments of the present invention, all other embodiments obtained by those of ordinary skill in the art without creative efforts shall fall within the protection scope of the present invention.

[0026] The present invention provides a method for screening estradiol derivatives for solid-phase recognition of estrogen receptors. The binding ability of alcohol derivatives to estrogen receptor LBD was analyzed by computer simulation; then molecular dynamics sim...

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Abstract

The invention discloses an estradiol derivative screening method for solid-phase recognition of an estrogen receptor. The method comprises the following steps: on the basis of crystal conformation of an estradiol-estrogen receptor LBD compound, carrying out computer simulation analysis on the binding capacity of estradiol derivatives with different structures and the estrogen receptor LBD by using molecular docking, and screening out estradiol derivatives meeting preset requirements; and analyzing the structural stability and energy change of the screened estradiol derivative by molecular dynamics simulation, and screening the derivative with high specific affinity with the estrogen receptor LBD. According to the invention, the derivative with high specificity and high affinity with the estrogen receptor can be screened, so that the binding time of the solid-phase estradiol and the estrogen receptor can be shortened, and the binding stability in an in-vitro environment can be improved.

Description

technical field [0001] The invention relates to the technical field of biological materials, in particular to a screening method for estradiol derivatives for solid-phase recognition of estrogen receptors. Background technique [0002] The nuclear estrogen receptor, also often referred to simply as the estrogen receptor, is an important site of action for estrogen-induced endocrine disrupting effects. Classical estrogen genome signaling pathway studies have shown that estrogen (ie, the estrogen receptor ligand) binds to the LBD (Ligand binding domain) region of the estrogen receptor, and mutates the estrogen receptor. Allosteric forms, under the combined action of related transcriptional co-regulators (co-activators or co-repressors), induce or inhibit the expression of specific genes by binding to the estrogen response element on the target gene sequence. Among them, the binding of estrogen to estrogen receptor protein is the molecular initiation event that regulates the r...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16B35/20G16B5/00G16B15/00G16C10/00G16C20/50
CPCG16B35/20G16B5/00G16B15/00G16C10/00G16C20/50
Inventor 周小红朱茜谭集穗
Owner TSINGHUA UNIV
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