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Molecular dynamics

Integrated network toxicology and experimental validation identify VCAM1 as a candidate molecular link between pyrethroid exposure and keloid

Zun Wang, Chen Yang, Wencai Wang, Zijian Zhang, Zhonghua Sun, Zhiyong Diao

published 10 Nov 2026

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Mutation-induced structural and dynamic perturbations at the IL-17A–IL-17RA interface: Therapeutic insights from multi-replicate molecular dynamics simulations

Afsheen Razzaq, Madiha Sardar, Mamona Mushtaq, Mohammad Nur-e-Alam, Muhammad Nabeel Ghayur, Zaheer Ul-Haq

published 06 Nov 2026

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Harpagide alleviates neuroinflammation and cognitive dysfunction in sepsis-associated encephalopathy: Association with the MMP9/NF-κB signaling pathway

Fen Lou, Guochun Deng, Jiejuan Chen, Yijiang Jing, Ao Wang, Mazhong Zhang, Yongping Zhang, Bin Wang

published 05 Nov 2026

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Unveiling Molecular Basis of Terminalia chebula in Modulating the AGE-RAGE-PRKCB Axis in Diabetic Nephropathy: Integrative Network Pharmacology and Computational Study

S. M. Riaduzzaman Niaz, Sumaia Jannat, Sheikh Abdullah Al Ashik, Md. Khairul Islam

published 05 Nov 2026

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Elucidating the toxicogenomic mechanisms of DBP exposure on Hepatocellular carcinoma through network toxicology and molecular docking analysis

Dafei Dai, Nianzhao Yang, Fubao Liu, Xiaopeng Chen

published 28 Oct 2026

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Mutation-resolved ABL1 inhibitor resistance prediction under mutation-disjoint and temporal cross-study validation

Mohanad A. Deif, Mohamed A. Hafez, Mohammad Khishe, Ahmed Solyman, Ismail A. M. Elhaty

published 27 Oct 2026

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Investigating potential molecular mechanisms linking 6PPD-quinone exposure to Intervertebral Disc Degeneration: A network toxicology, molecular docking, and molecular dynamics simulation study

Bin Yang, Xiangjin Wang, Li Zhuo, Yutong Chen, Qiansong He

published 22 Oct 2026

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Carbothioamide functionalized paroxetine analogues as antiparasitic agents targeting the hypoxanthine-guanine-xanthine phosphoribosyltransferase enzyme: Synthesis, characterization, biochemical, biophysical, and in silico studies

Laleen Hammal, Mukhtiyar Ali, Naveera Zafar, Saima Hassan Mari, Humaira Zafar, Atia-tul- Wahab, Hina Siddiqui, Sumaira Javaid, Muhammad Iqbal Choudhary

published 22 Oct 2026

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Structure-based computational prioritization of Emodin-8-glucoside as a candidate ligand for the VEGFR1 kinase domain in the context of placenta previa

Deniz Inan, Sinan Karageçili, Nouman Ali

published 15 Oct 2026

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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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