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Molecular docking

An evaluation of Roluperidone as a promising repurposing candidate for Alzheimer’s Disease: A Computational Investigation

Rehnuma Tanjin, Md. Al-Amin, Jannatul Mawa Etee, Ayesha Siddika, Ahmadullah Siddiki, Saiful Islam Mahi, Sharmin Nur Toma, Nafisa Akter, Md. Helal Uddin, Neelima Akhter Bristy, Samira Idris Mowlee, Elmu Kabir Rafa, Md. Faruk Hossen

published 17 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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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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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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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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Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir, Sondos A. J. Almahmoud

published 13 Nov 2025

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Network pharmacology and experiments verify the effect of triptolide on extraocular muscle fibrosis

Minmin Jiang, Ping Wang, Dandan Yu, Panpan Guo, Zhiyu Qu, Jingxiao Zhao, Shuxun Yan

published 10 Nov 2025

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In-Silico discovery of Pediatric Acute-Myeloid-Leukemia (pAML) causing druggable molecular signatures highlighting their pathogenetic processes and therapeutic agents through single-cell RNA-Seq profile analysis

Md. Foysal Ahmed, Md. Al Noman, Md. Feroj Ahmed, Md. Abdul Latif, Md. Al Amin Pappu, Md. Shariful Islam, Md. Sanoar Hossain, Md. Bayazid Hossen, Md. Fahim Faysal, Md. Mehedi Hasan, Md. Nurul Haque Mollah

published 31 Oct 2025

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Curcumin attenuates LPS-induced inflammation in RAW 264.7 cells: A multifaceted study integrating network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation

Xiaojing Gong, Dingshan Xue, Hongyan Meng, Bing Xie, Lihua Zhao, Chuanhui Zang, Jingjing Kong

published 23 Oct 2025

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Discovery of C-12 dithiocarbamate andrographolide analogue as a novel antioxidant and α-glucosidase inhibitors: In vitro and in silico studies

Utid Suriya, Chanathip Duangtha, Thanchanok Dontricharoen, Paveena Yamanont, Sakonwan Kuhaudomlarp, Prawit Thitiyanuwat, Bodee Nutho, Patcharee Arsakhant, Rungnapha Saeeng, Noppawan Phumala Morales, Supachoke Mangmool, Sutharinee Likitnukul

published 22 Oct 2025

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