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Protein structure databases

Exploring the toxicological mechanisms of Benzo[a]anthracene (BaA) exposure in lung adenocarcinoma (LUAD) via network toxicology, machine learning, and multi-dimensional bioinformatics analysis

Zhiyao Shi, Zhiyong Fang, Qiang Qin, Yu Gao, Xi Yang, Likun Liu, Xixing Wang

published 11 Feb 2026

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Potential mechanisms and effects of AFB₁-induced asthma: A comprehensive analysis based on network toxicology and molecular docking

Zhiyue Yu, Ming Gao, Xiaowen Wu, Jiaxiang Li, Baijun Liu, Rui Wang, Jing Tan, Xiangyan Yu, Limei Geng

published 20 Jan 2026

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Optimizing the preparation of labeled N-glycans for rapid, simplified, and high-precision analysis

Riko Makino, Shunji Natsuka

published 16 Dec 2025

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Delineating SARS-CoV-2 spike protein and antibodies interaction interfaces via siamese neural networks: A geometric and image-based analysis

Gemma Loreti, Paola Vottero, Elena Carlotta Olivetti, Enrico Vezzetti, Jack Tuszynski, Federica Marcolin, Maral Aminpour

published 04 Nov 2025

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Integrative GWAS and RNA-Seq analysis for target identification and virtual drug screening in colorectal cancer

Qinghui Liu, Yiyang Lei, Zixuan Liu, Jiale Han

published 27 Oct 2025

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Using systems biology and drug repositioning approaches to discover FDA-approved drugs candidates for endometriosis treatment

Samira Sanami, Shahrzad Aghaamoo, Sajjad Ahmad, Ali Fazli, Bahareh Mansouri, Jonas Ivan Nobre Oliveira, Mojgan Rahmanian

published 12 Sep 2025

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Integrative network toxicology and molecular docking reveal 4-Nonylphenol’s multifaceted mechanisms in breast cancer pathogenesis

Congli Jia, Fu Yang

published 09 Sep 2025

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Common molecular links and therapeutic insights between type 2 diabetes and kidney cancer

Reaz Ahmmed, Mohammad Amirul Islam, Md. Taohid Hasan, Arnob Sarker, Md. Ahad Ali, Md. Saiful Islam, Mst. Zafrin Sultana, Md. Nurul Haque Mollah

published 20 Aug 2025

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ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, Marcin Okonek, Daria Glebowska, Mateusz Swiercz, Karol Kamel, Jacek Blazewicz, Maciej Antczak, Aleksandra Swiercz

published 06 Aug 2025

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Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin

Jian Gao, Rong Dong, Shuailing Yang, Zhengtao Zhao, Ye-Wang Zhang

published 10 Jul 2025

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Tracing the function expansion for a primordial protein fold in the era of fold-based function prediction: β-trefoil

Moushmi Goswami, Subhashini Srinivasan

published 03 Jul 2025

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Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights

Hina Manzoor, Muhammad Umer Khan, Samiullah Khan, Mohibullah Shah, Chaudhry Ahmed Shabbir, Hamad M. Alkhtani

published 12 Jun 2025

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KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, Sakina Aquil, Urooj Nizami, Arisha Sohail, Syed Danish Haseen Ahmed, Shamim Akhtar Qureshi

published 05 Jun 2025

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