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Molecular docking

Integrated analysis of bulk transcriptomics and single-cell transcriptomics revealed the association characteristics between heart failure and β-hydroxybutyrylation-related genes

Qingkuan Li, Xiyong Sheng, [ ... ], Qingwei Ji

Leveraging bioinformatics approaches for drug repositioning in space radiation protection

Thomas E. Diaz, Joseph A. Kerrigan Jr, Dawn E. Bowles, Yared H. Kidane

Repositioning antiviral phytoconstituents as broad-spectrum inhibitors of influenza A neuraminidase and human metapneumovirus fusion protein

Nouh Mounadi, Hassan Nour, [ ... ], Samir Chtita

Integrated computational analysis prioritizes candidate targets and pathways linking ochratoxin A exposure to hepatocellular carcinoma

Shili Yang, Huaiquan Liu, [ ... ], Bo Chen

Phycocyanobilin: A potential bioactive compound from Arthrospira platensis targeting LYN protein associated with systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

Identification of novel peripherally restricted risperidone-like dopamine D2 receptor antagonists for prolactin-mediated neuroprotection through a multi-stage in silico screening

Shinhyun Kim, Won Hee Jo, Jae Ok Cha, Min-Sun Kim

Integrated transcriptomic profiling implicates MAPK14/p38α as a candidate shared molecular target at the sepsis–postoperative delirium interface with computational evidence for a losartan–MAPK14 association

Wei-Jia Kong, Jing-Xian Xue, [ ... ], Jiang-Tao Deng

Systems pharmacology reveals type I interferon and myeloid-like B cell reprogramming as candidate druggable axes in antiphospholipid syndrome

Bin Sun, Yiqiao Lu, Wei Liu, Chengze Wang

Network pharmacology and molecular simulation study on the multi-target gene regulatory mechanism of Isatis indigotica against hepatic inflammation

XueRu Li, Yang Wang, [ ... ], XiaoLu Chen

From structural insight to molecule: Integrative molecular simulations identify candidate pyruvate kinase activators

Doni Dermawan, Nasser Alotaiq

A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations

Tengyao Niu, Xiao Zhang, [ ... ], Haifeng Yuan

FAERS-based pharmacovigilance and network toxicology analysis of esomeprazole-associated osteoporosis

Yan Wang, Xiaolong Xu, [ ... ], Jue Lin

Integrative network pharmacology, transcriptomics, and molecular docking identify candidate Centella asiatica constituents and targets in neurodegenerative diseases

Yuxi Xie, Chong-Teik Lim, [ ... ], Tan Huang

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