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Computational chemistry

Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations

Alaa H. M. Abdelrahman, Gamal A. H. Mekhemer, Peter A. Sidhom, Mohamed A. El-Tayeb, Shahzeb Khan, Mahmoud A. A. Ibrahim

published 24 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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Spectroscopic and DFT techniques on the mechanism of scavenging •OH radicals by crocin

Minglei Qu, Wenhui Fang, Zhiwei Men

published 21 Oct 2025

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Computational structural studies of SGLT2-related polypharmacy

Aled Lloyd, Karl Austin-Muttitt, Jonathan G.L. Mullins

published 17 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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Structure-guided discovery and characterization of novel FLT3 inhibitors for acute myeloid leukemia treatment

Bishal Budha, Gourab Basu Choudhury, Md. Shohag Hossain, Arjun Acharya

published 13 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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