New ligand for thaumatin discovered using acoustic high throughput screening

NIAID Data Ecosystem2026-05-02 收录

蛋白质-配体相互作用

药物发现

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New ligand for thaumatin discovered using acoustic high throughput screening

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2024-11-13

Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in - vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor

药物发现

抗癌研究

A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subfami

DataCite Commons2025-11-12 更新70

MMGBSA-energy fractions.

药物发现

表观遗传靶点抑制剂

Cancer is a multifaceted disease driven by genetic mutations and epigenetic dysregulation. Among epigenetic modifiers, histone demethylases like KDM4C (lysine demethylase 4C) play a pivotal role in tu

Figshare2026-01-08 更新10

Grb7 SH2 with inhibitor peptide

蛋白质-配体相互作用

药物靶点结构

Grb7 SH2 with inhibitor peptide

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CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS

蛋白质-配体相互作用

凝血酶抑制剂

CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS

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Non-bonded interactions of the docked complexes after the 100-ns simulation time, where H, PS, PA, and A represent hydrogen, pi-sulfur, pi-alkyl, and alkyl bonds, respectively.

分子动力学模拟

蛋白质-配体相互作用

Non-bonded interactions of the docked complexes after the 100-ns simulation time, where H, PS, PA, and A represent hydrogen, pi-sulfur, pi-alkyl, and alkyl bonds, respectively.

Figshare2022-08-23 更新00

New ligand for thaumatin discovered using acoustic high throughput screening

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