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Molecular docking

Identification of flavonoids from natural products against hyperlipidaemia through computational approaches

Nurnazira Hanis Mustaffar Kamal, Nurul Azira Ismail, Ernie Zuraida Ali

Investigating the anticancer potential of phytochemicals from the mangrove Rhizophora mucronata as inhibitors of lung cancer-associated proteins: Insights from multiscale computational and in silico analyses

Zena Abdul-Ameer Mahdi, Batool Shakir Abed AlmjalawI, [ ... ], Sarah Alwan Malik Al-Yasiri

Network toxicology, molecular docking and molecular dynamics simulations for bisphenol A neurotoxicity in depression pathogenesis

Jinlian Zhang, Yuanhao Ma, [ ... ], Ruikang Pang

Identification of new fucosyltransferase-8 inhibitors: An integrated biochemical, biophysical, and computational approach

Muhammad Awais, Noor Rahman, [ ... ], Humaira Zafar

Dioscin attenuates D‑galactose‑induced retinal pigment epithelium senescence and epithelial–mesenchymal transition via the TGF‑β2/PI3K/Akt/β‑catenin pathway

Qi Ouyang, Huiqin Zhou, [ ... ], Xiang Hu

RA-PLA: Retrieval-augmented graph convolutional networks for protein-ligand binding affinity prediction

Karim Abbasi, Hossein Banadkuki, Reza Sepahvand, Shima Rashidi

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

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