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Screening of Anti-inflammatory Drug Candidates Targeting Nur77 and Molecular Dynamics Study
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Jianbiao LIa, Shangjie GUOb, Xian'en FAc, *
Pharmacy Today | 2026, 36(5) : 348 - 354
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Pharmacy Today | 2026, 36(5): 348-354
Screening of Anti-inflammatory Drug Candidates Targeting Nur77 and Molecular Dynamics Study
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Jianbiao LIa, Shangjie GUOb, Xian'en FAc, *
Affiliations
  • a.Department of Critical Care Medicine, The Second Affiliated Hospital of Zhengzhou University, Zhengzhou, Henan 450014, China
  • b.Department of Pharmacy, The Second Affiliated Hospital of Zhengzhou University, Zhengzhou, Henan 450014, China
  • c.Department of Cardiovascular Surgery, The Second Affiliated Hospital of Zhengzhou University, Zhengzhou, Henan 450014, China
Published: 2026-05-25 doi: 10.12048/j.issn.1674-229X.2026.05.005
Outline
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OBJECTIVE

This study aimed to identify novel ligands targeting Site C of Nur77-LBD (ligand binding domain), a critical regulatory binding site of inflammation, using computational approaches.

METHODS

A structure-based virtual screening of 9 371 DrugBank compounds was conducted against the Nur77 ligand-binding domain (PDB ID:4JGV) using molecular docking. Top-scoring hits were subjected to 500-ns molecular dynamics (MD) simulations using Schrödinger Desmond module. Binding stability was assessed by root mean square deviation (RMSD), root mean square fluctuation (RMSF), Protein-ligand interaction analysis, and MM-GBSA calculations.

RESULTS

Five candidate compounds were identified to potentially bind to Nur77-LBD. Among them, compounds 1, 2, and 3 demonstrated stable binding, with low RMSD fluctuations and persistent protein-ligand interactions comparable to reference ligands 13 and 29.

CONCLUSION

These findings highlight compound 1 as the most promising candidate, showing comprehensive binding stability and interaction strength, and provide new chemical scaffolds for further optimization of Nur77 modulators.

Nur77 (NR4A1)  /  orphan nuclear receptors  /  virtual screening  /  molecular dynamics simulations
李健镖, 郭尚捷, 法宪恩. 靶向Nur77的抗炎候选药物筛选与分子动力学研究. 今日药学, 2026 , 36 (5) : 348 -354 . DOI: 10.12048/j.issn.1674-229X.2026.05.005
Jianbiao LI, Shangjie GUO, Xian'en FA. Screening of Anti-inflammatory Drug Candidates Targeting Nur77 and Molecular Dynamics Study[J]. Pharmacy Today, 2026 , 36 (5) : 348 -354 . DOI: 10.12048/j.issn.1674-229X.2026.05.005
Appendix
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Year 2026 volume 36 Issue 5
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Article Info
doi: 10.12048/j.issn.1674-229X.2026.05.005
  • Receive Date：2026-02-01
  • Online Date：2026-09-23
  • Published：2026-05-25
Article Data
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History
  • Received：2026-02-01
Funding
Affiliations
    a.Department of Critical Care Medicine, The Second Affiliated Hospital of Zhengzhou University, Zhengzhou, Henan 450014, China
    b.Department of Pharmacy, The Second Affiliated Hospital of Zhengzhou University, Zhengzhou, Henan 450014, China
    c.Department of Cardiovascular Surgery, The Second Affiliated Hospital of Zhengzhou University, Zhengzhou, Henan 450014, China
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https://castjournals.cast.org.cn/joweb/jryx/EN/10.12048/j.issn.1674-229X.2026.05.005
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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