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Molecular docking

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

XueRu Li, Yang Wang, HuiJun Cheng, Rong Chen, XiaoLu Chen

published 13 Aug 2026

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

Doni Dermawan, Nasser Alotaiq

published 12 Aug 2026

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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, Ye Jia, Zhe Liu, Donghui Cao, Yanrong Tian, Haifeng Yuan

published 11 Aug 2026

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

Yan Wang, Xiaolong Xu, Guanjun Huang, Hongyan Zhu, Xuan Li, Jue Lin

published 04 Aug 2026

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

Yuxi Xie, Chong-Teik Lim, Xin-Jieh Lam, Pike-See Cheah, King-Hwa Ling, Tan Huang

published 31 Jul 2026

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Cyclodextrin inclusion complexes enhance the solubility and anti-virulence activity of metronidazole against uropathogenic Proteus mirabilis

Rehab Mahmoud Abd El-Baky, Zeinab Fathalla, Hala Rady Ahmed, Ramadan Yahia, Mohamed A. Mawhoup, Ghada M. Sadiq, Hebatallah S. Barakat, Adel Al Fatease, Ali H. Alamri, Hamdy Abdelkader

published 27 Jul 2026

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Integrated computational analysis identifies FABP4, PTGS2, and HPGD as Key molecular targets linking PET microplastic exposure to metabolic dysfunction-associated steatotic liver disease

Yi Zhang, Yao Yu, Bin Ge, Dacai Gong, Lan Zheng, Yuanyi Wang, Peng Chen

published 24 Jul 2026

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Exosomal gene-based predictive model and therapeutic target identification for Alzheimer’s disease: A bioinformatics analysis

Lei Ma, Dongfeng Wang, Zhenqiang Li, Gengfan Ye, Maosong Chen

published 20 Jul 2026

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An integrated multi-omics study of key mediators and therapeutic targets for doxorubicin-induced atrial fibrillation

Zhenli Li, Sihan Liu, Jing He, Tenghui Wang, Jingtao Ma

published 09 Jul 2026

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Integrated in silico and in vivo larvicidal evaluation of compounds targeting juvenile hormone for malaria vector control

Eric Kibagendi Osoro, Adeniyi Ayinde Abdulwahab, Florence Ezinwa Nkemehule, Adedoyin John-Joy Owolade, Micheal Abimbola Oladosu, Wilberforce K. Ndarawit, Daramola Oluwasegun Oluwatobiloba, Moses Adondua Abah, Fidelis Ngugi, Njogu M. Kimani, Damilola Samuel Bodun

published 26 Jun 2026

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Toxicity analysis of food contaminants based on network toxicology and molecular docking: A case study of Zearalenone

Xiaobo Xu, RuiLi Miao, Ping Xu, Leishan Chen, Kun Zhao, PingHui Xu, Hanna Fotina

published 26 Jun 2026

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In-silico identification of bacterial key-genes directly or indirectly associated with the development and progression of colorectal cancer for exploring anti-bacterial agents

Nibas Kumar Pal, Md. Kaderi Kibria, Tasfia Noor, Md. Feroj Ahmed, Md. Shariful Islam, Md. Foysal Ahmed, Md. Abdul Latif, Mohammad Ali, Md. Al Noman, Dipto Kundu, Ovi Sharma, Md. Nurul Haque Mollah

published 26 Jun 2026

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Analysis of molecular targets and mechanisms of Bisphenol F (BPF)-induced non-alcoholic fatty liver disease (NAFLD) based on network toxicology and molecular dynamics

Riwei Wang, Qiangming Liao, Xianwei Liu, Liang Sun, Yun Xia

published 18 Jun 2026

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