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Computational chemistry

Machine learning-guided identification and simulation-based validation of potent JAK3 inhibitors for cancer therapy

Hailang Wei, Qingyun Wang

published 12 Dec 2025

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Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1β) inhibitor for improved endodontic disease management

Nezar Boreak, Shroog Ali Almasoudi, Abdulelah Alharbi, Mona Judayba, Shahd Tahrei, Atyaf Abu eishah, Taghreed Ahmed Madkhali, Mashael Ali Hattan, Maryam Hassan Majrashi, Huda Ali Daak, Amani Hakami

published 10 Dec 2025

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Designing influenza virus-derived cell-penetrating peptides for antigen delivery: Integrating uptake efficiency, safety, and receptor targeting

Sanaz Sadeh, Amir Ghaemi, Nazila Arbab Soleimani, Majid Moghbeli, Golnaz BahramAli

published 09 Dec 2025

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RETRACTED: Ph-triazole as a therapeutic agent for pancreatic cancer: Synthesis, in silico, and in vitro evaluation

Ningbo Zhang, Xingxing Li, Fangyuan Li, Jianjiang Jin, Ting Zheng, Li Zhou

published 09 Dec 2025

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RETRACTED: In silico investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection

Kassim Folorunsho Adebambo, Sara Otify

published 08 Dec 2025

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Dietary flavonoids may improve insulin resistance: NHANES, network pharmacological analyses and in vitro experiments

Xiaohui Sui, Yanhong Liu, Junde Zhao, Zuocheng Wang, Guiju Zhang

published 05 Dec 2025

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Forced oscillation response of the dynamic surface tension of molten titanium

Zhiyong Yu, Wenjun Li, Xiaowei Dai, Yang Yang, Yangyang Zhao, Boxue Song

published 04 Dec 2025

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Rational design of novel Plasmodium falciparum glutamyl-tRNA synthetase inhibitors for the development of next-generation antimalarial drugs

Wesam Nofal

published 04 Dec 2025

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Mechanistic insight into the antidiabetic effects of Ficus hispida fruits: Inhibition of intestinal glucose absorption and pancreatic beta-cell apoptosis

Nusaiba Jahan, Noimul Hasan Siddiquee, Rifayat Ara Khanom Riva, Nur Uddin Chowdhury, Marjanur Rahman Bhuiyan, Khondoker Shahin Ahmed, Hemayet Hossain, Sadikur Rahman Shuvo, AFM. Shahid Ud Daula

published 01 Dec 2025

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Assessing the chemical profile and biological potentials of Tamarix smyrnensis flower extracts using different solvents by in vitro, in silico, and network methodologies

Erdi Can Aytar, Emine Incilay Torunoğlu, Abidin Gümrükçüoğlu, Saleh Al-Farraj, Alper Durmaz, Mika Sillanpää

published 01 Dec 2025

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Investigating the mechanism of oridonin against triple-negative breast cancer based on network pharmacology and molecular docking

Yuan Zhao, Song Lan, Xinyu Li, Yimin Deng, Limei Sun, Diping Yu

published 01 Dec 2025

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Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations

Wenxiang He, Jianwu Chen

published 17 Nov 2025

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Perfluorinated chemicals and adolescent respiratory health: Epidemiological evidence and mechanistic insights

Xinfeng Xu, Xinyao Jiang, Meng Zou, Jinyan Hui, Guang Huang, Qian Wu

published 14 Nov 2025

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