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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

published 09 Oct 2026

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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, Mollah Naimuzzaman, Md Mahabub Hasan, Ajoy Kumer, Farah Tareq Al-Alaq, Hussein O.M. Al-Dahmoshi, Faizur Rahman, Md. Fayez Al-Hakim Khan, Noor S.K. Al-Khafaji, Sarah Alwan Malik Al-Yasiri

published 07 Oct 2026

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

Jinlian Zhang, Yuanhao Ma, Miguo Lu, Xiaohuan Jiang, Qingmi Zhong, Yan Zhang, Yan Xiong, Qiliang Wu, Lina Chen, Ruikang Pang

published 05 Oct 2026

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

Muhammad Awais, Noor Rahman, Sumaira Javaid, Atia-tul- Wahab, Thirugnanasambandam Rajendran, M. Iqbal Choudhary, Humaira Zafar

published 05 Oct 2026

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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, Chenhao Ji, Hong Jiang, Linhui Zhao, Yiwei Pan, Shuanglin Xiang, Xiang Hu

published 28 Sep 2026

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

Karim Abbasi, Hossein Banadkuki, Reza Sepahvand, Shima Rashidi

published 22 Sep 2026

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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, Guihua Li, Junjun Chen, Huayuan Zeng, Kaiyou Liu, Huating Huang, Yusheng Long, Zhihong Lu, Qingwei Ji

published 18 Sep 2026

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Leveraging bioinformatics approaches for drug repositioning in space radiation protection

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

published 15 Sep 2026

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

Nouh Mounadi, Hassan Nour, M’hammed El Kouali, Abdelouahid Samadi, Samir Chtita

published 02 Sep 2026

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

Shili Yang, Huaiquan Liu, Haiyang Kou, Lingyan Lai, Xinyan Zhang, Yunling Xu, Yu Sun, Bo Chen

published 31 Aug 2026

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

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

published 28 Aug 2026

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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

published 28 Aug 2026

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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, Lei Yu, Qing-Shan Zhou, Huai-Qi Zhang, Jun Jin, Jiang-Tao Deng

published 26 Aug 2026

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