TYMS inhibitors(Università degli Studi di Modena e Reggio Emilia)(TYMS inhibitors(Università degli Studi di Modena e Reggio Emilia))

概要

基本信息

药物类型

小分子化药

别名

3,3-bis(3,5-dibromo-4-hydroxyphenyl)-1H,3H-naphtho[1,2-c]furan-1-one

靶点

TYMS

作用机制

TYMS抑制剂(胸苷酸合成酶抑制剂)

治疗领域

感染

在研适应症

细菌感染

非在研适应症-

原研机构

Università degli Studi di Modena e Reggio Emilia

在研机构

Università degli Studi di Modena e Reggio Emilia

非在研机构-

最高研发阶段临床前

首次获批日期-

最高研发阶段(中国)-

特殊审评-

结构

分子式C24H12Br4O4

InChIKeyKXYNIHYORNUIPQ-UHFFFAOYSA-N

CAS号710320-31-3

关联

100 项与 TYMS inhibitors(Università degli Studi di Modena e Reggio Emilia) 相关的临床结果

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100 项与 TYMS inhibitors(Università degli Studi di Modena e Reggio Emilia) 相关的转化医学

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100 项与 TYMS inhibitors(Università degli Studi di Modena e Reggio Emilia) 相关的专利（医药）

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1

项与 TYMS inhibitors(Università degli Studi di Modena e Reggio Emilia) 相关的文献（医药）

2022-10-01·Steroids

Computational approaches to identify a novel binding site of BHPI on estrogen receptor alpha

Article

作者: Ghantasala, Vishnu ; Anbari, Ahed ; Husseini, Mahdi H ; Sareini, Laila H ; Proffett, Destiny L D ; Gojcaj, Florina ; Livezey, Mara R ; Harris, Myles R ; O'Rourke, Brendan M ; Kim, Dennis ; Fedraw, Caela P ; James, Elizabeth A ; Hanein, Philopateer ; Bean, Monica L ; Alkohaif, Reham A

3,3-bis(4-hydroxyphenyl)-7-methyl-1,3,dihydro-2H-indol-2-one (BHPI) is a biomodulator of Estrogen Receptor alpha (ERα) that targets ERα positive cancer cells by activating the unfolded protein response (UPR). BHPI induces strong and sustained activation of this pathway, eventually resulting in necrotic cell death. While much is known about how BHPI triggers the UPR leading to necrotic cell death, it is not known how BHPI binds to its putative molecular target, ERα. In an effort to identify the binding site of BHPI on ERα, molecular docking studies in AutoDock Vina were utilized. Unexpectedly, BHPI was found to dock more frequently and with significantly better binding affinity to a newly described surface pocket on the ERα ligand-binding domain, compared to the ligand-binding pocket. This work uncovers a novel binding site for small molecules on ERα that is not targeted by classical ligands, such as estrogen and tamoxifen, and may allow for the design of additional anti-cancer drugs that work in distinct ways.

100 项与 TYMS inhibitors(Università degli Studi di Modena e Reggio Emilia) 相关的药物交易

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