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Molecular docking

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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Microplastic exposure and allergic rhinitis: Network toxicology, and molecular docking insights

Yaojun Wang, Dandan Xu

published 17 Oct 2025

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In-silico identification of host-key-genes associated with dengue-virus-infections highlighting their pathogenetic mechanisms and therapeutic agents

Md. Abdul Latif, Md. Al Noman, Reaz Ahmmed, Md. Sanoar Hossain, Md. Foysal Ahmed, Md. Al Amin Pappu, Md. Shariful Islam, Tasfia Noor, Md. Hadiul Kabir, Md. Nurul Haque Mollah

published 07 Oct 2025

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Revealing the molecular mechanisms underlying Xuebijing against sepsis and septic acute kidney injury via bioinformatics and experimental approaches

Xing Li, Kaiqi Ren, Michal R. Baran, Juan Tang, Le Wang, Gabriel Mbuta Tchivelekete, Yi Guo, Yang Bai, Weijian Yan, Xinhua Shu

published 03 Oct 2025

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In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, Felipe Carlos de Macêdo Oliveira, Raphael Paschoal Serquiz, Ana Júlia Felipe Camelo Aguiar, Amanda Maria de Souza Nascimento, Ana Karoliny Xavier de Gois Silva, Rose de Paiva Chaves, Anna Beatriz Santana Luz, Thaís Souza Passos, Davi Serradella Vieira, Ana Heloneida de Araujo Morais

published 29 Sep 2025

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Investigating the anti-osteosarcoma effects of Patchouli alcohol through protein network mapping and in vitro experiments

Zeyu Zhan, He Pang, Hang Wu, Lijun Song, Bo Wei

published 24 Sep 2025

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Antiproliferative activity of Grewia villosa ethyl acetate extract on cervical cancer HeLa cell line: Mechanistic insights through network pharmacology and functional assays approach

Sally Wambui Kamau, Mercy Jepkorir, Gilbert Kipkoech, Inyani John Lino Lagu, Wesley Kanda, Susan Kibunja, Rakita Letoluo, Shadrack Barmasai, Alice Wanyoko, Vincent Ruttoh, James Kuria, Peter Githaiga Mwitari, Mathew Piero Ngugi, Sospeter Ngoci Njeru

published 24 Sep 2025

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Dual efficacy-toxicity of Chelidonii Herba in chronic obstructive pulmonary disease: Integrated network pharmacology, immune profiling and molecular docking

Guoliang Chen, Tianqing Wang

published 23 Sep 2025

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CD44 as a novel therapeutic target in pulmonary arterial hypertension: Insights from multi-omics integration and molecular docking

Wei Chen, Lingling Zhang, Haiyan Qi

published 19 Sep 2025

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Thiazole-carboxamide derivatives as potent antioxidant agents with drug-like properties: In vitro, molecular docking, and DFT studies

Mohammed Hawash, Dina Ghannam, Leen Dawoud, Mais Dawoud, Ahmed Eid, Lara Alhajj, Mohammed T. Qaoud

published 19 Sep 2025

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Biochemical description of ozonized propolis and its activity against pathogenic microorganisms, cancer cells, and inflammation with molecular docking interaction

Aisha M. H. Al-Rajhi, Sulaiman A. Alsalamah, Husam Qanash, Abdulrahman S. Bazaid, Abdu Aldarhami, Hashim R. Felemban, Hattan S. Gattan, Norah Mohammed AlZamil, Dalia Daws, Tarek M. Abdelghany

published 17 Sep 2025

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Exploring Dolichos lablab compounds as potential inhibitors for fusion (F) protein of human metapneumovirus (HMPV): A systematic computational approach

Md. Mainuddin Hossain, Md. Jahid Hasan Apu, Md. Faisal Bin Abdul Aziz, Md. Tanzimur Rahman Tanjil, Liton Chandra Das, Antora Kar, Fatematuz Zuhura Evamoni, Md. Mahbub Morshed

published 11 Sep 2025

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HLX and SLC25A20: Immunologic regulators bridging ankylosing spondylitis and uveitis via multi-omics integration and machine learning

Weiming Cai, Huayan Chen, Dong Huang, Xiaoli Ma, Dongbo Jiang, Tangming Guan

published 10 Sep 2025

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