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Computational chemistry

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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Identification of senescence-related genes in diagnosing idiopathic pulmonary fibrosis via integrating bioinformatics analysis and machine learning

Chenchun Ding, Ziwei Ye, Pu Zeng, Weibin Chen

published 07 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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Virtual screening of Kocuria oceani AT-1 metabolites as potential maize growth regulators under drought conditions using molecular docking and dynamics simulation

Muhammad Usama, Mahwish Salman, Ghulam Mustafa

published 24 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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Orientation of Gp96 and Calreticulin T-cell epitopes in a multiepitope HPV16 E7 vaccine construct affects predicted immunostimulatory properties: An in silico and expression validation study

Giti Esmail Nia, Zahra Shahosseini, Elahe Akbari, Hadi Bamehr, Fatemeh Heidarnejad, Monireh Mohsenzadegan, Azam Bolhassani, Mohammadmorad Farajollahi

published 24 Jul 2026

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Structure-guided identification of a potential inhibitor targeting the VacA toxin of Helicobacter pylori

Farzana Akter, Md. Nur Islam, Md. Easin Mia, Md. Adnan Munim, Md. Murad Hossain

published 22 Jul 2026

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In silico identification and biophysical characterization of candidate antimicrobial peptides from the Indian marine microbiome targeting multidrug-resistant ESKAPE pathogens

Sreelakshmi K. V, Nasri Thaha, Budheswar Dehury

published 22 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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