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Computational chemistry

Unveiling the deformation and crack mechanism of glass nanostructure embossing: A molecular dynamics study at experimental scale

Xueguang Cui, Ping He, Yingjie Xu, Hao Huang, Wuyi Ming, Weiwei Zhang

published 24 Mar 2026

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Identification of polyphenols as novel neuropilin-1 cendR pocket inhibitors to block SARS-CoV-2 entry and enhance variant resistance

Farid Ataya, Abir Alamro, Amani Alghamdi, Dalia Fouad

published 23 Mar 2026

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Elucidating the potential carcinogenic molecular mechanisms of parabens in head and neck squamous cell carcinoma through network toxicology and molecular docking

Lei Zhao, Jianwang Yang, Tao Liu, Huan Cao, Miaomiao Yu, Baoshan Wang

published 23 Mar 2026

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A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes

Tahira Noor, Daniel C. Schultz, Yuting Zhai, Hannah E. Snoke, Suyeun Noh, Gustavo Seabra, Richard E. Lee, Kwangcheol Casey Jeong, Chenglong Li, Abdul Rauf Siddiqi

published 20 Mar 2026

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Phytochemical profiling of Vitex negundo seeds via UHPLC-QTOF-MS/MS analyses with antimicrobial evaluation and in silico targeting of DNA Gyrase B and Secreted Aspartic Proteinase 2 (SAP2)

Javed Mustafa, Tuba Ashraf, Basharat Ali, Shazia Kousar, Adeem Mahmood, Saif Ullah, Muhammad Imran, Bakhat Ali, Usman Rahim, Muhammad Yunis

published 13 Mar 2026

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Elucidating the mechanistic association of xylene inducing non-small cell lung cancer through network toxicology and molecular docking analysis

Hongquan Chen, Xiangpeng Chen, Weibin Lin, Qing Chen, Renxi Lin, Mingfang Zhang, Yuanlin Qi

published 13 Mar 2026

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pH-dependent structural dynamics of neuropeptide Y in aqueous solution

Hoa Thi Nguyen, Marc Spehr, Ana-Nicoleta Bondar, Paolo Carloni

published 12 Mar 2026

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Anisotropic fracture mechanics of pre-cracked T_4,4,4-Graphyne Nanosheets: Effects of crack geometry and temperature

Chuanyuan Tan, Ali Ghasemi

published 10 Mar 2026

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Integrative network pharmacology and machine learning identify potential targets of indole-3-lactic acid in colorectal cancer

Jie Li, Jian Zhang, Jun Ke, Zhijian Ren, Cuncheng Feng

published 09 Mar 2026

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Anisotropic mechanical properties of Dodecanophene nanosheets with pre-existing cracks by molecular dynamics simulation: Uncovering orientation- and temperature-induced variations

Wei Li

published 06 Mar 2026

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Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer’s disease

Mohamed El Fadili, Mohammed Er-rajy, Somdutt Mujwar, Abdelouahid Samadi, Samir Chtita, Menana Elhallaoui

published 05 Mar 2026

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Evaluation of the mechanism underlying melatonin action in cholestatic liver disease treatment via network pharmacology, molecular docking, and in vivo experiments

Tao Li, Jiang ZhenYu, Wang Jing

published 27 Feb 2026

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Mechanistic insights into triclosan-induced hepatotoxicity: A network toxicology and molecular docking approach

Fuzhi Liu, Yanyan Zhao, Dandan Zhu, Jingwen Wang, Zhaocheng Zhuang, Yangjia Chen, Yuan Su, Zhuote Tu

published 25 Feb 2026

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