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Molecular docking

Computational and In silico study of novel fungicides against combating root rot, gray mold, fusarium wilt, and cereal rust

Mollah Naimuzzaman, Md Mahabub Hasan, Ajoy Kumer, Abu Yousuf Hossin, Mohammad Harun-Ur-Rashid, Swapan Kumar Roy, Abu Noman Faruq Ahmmed, Jamal Uddin

published 31 Jan 2025

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Mechanism of Radix Bupleuri and Hedysarum Multijugum Maxim drug pairs on liver fibrosis based on network pharmacology, bioinformatics and molecular dynamics simulation

Lefei Yu, Pan Yu, Yongchang Cao, Weiya Cao

published 27 Jan 2025

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Exploration and verification of the therapeutic mechanism of shenfu injection in sepsis-induced myocardial injury

Hua-jing Yuan, Guo-han Xiang, Yang Liu, Yan Li, Wen-li Liu, Jiu-xiang Wei, Yi-tao Xue, Hao Hao

published 17 Jan 2025

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Exploring potential drug targets for SLE through Mendelian randomization and network pharmacology

Yanan Xu, Zelin Wang, Tiewen Jia, Shufen Liang

published 17 Jan 2025

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Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, Fanzhi Liu, Hehe He, Shuquan Han, Lina Luo

published 14 Jan 2025

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Investigation of alpha-glucosidase inhibition activity of Artabotrys sumatranus leaf extract using metabolomics, machine learning and molecular docking analysis

Dela Rosa, Berna Elya, Muhammad Hanafi, Alfi Khatib, Eka Budiarto, Syamsu Nur, Muhammad Imam Surya

published 03 Jan 2025

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LC-MS profiling and cytotoxic activity of Angiopteris helferiana against HepG2 cell line: Molecular insight to investigate anticancer agent

Bipindra Pandey, Shankar Thapa, Mahalakshmi Suresha Biradar, Bhoopendra Singh, Jaya Bahadur Ghale, Pramod Kharel, Prabhat Kumar Jha, Ram Kishor Yadav, Sujan Dawadi, Poojashree V.

published 31 Dec 2024

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Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Jin-Hee Han, Won Sun Park, Mubashir Hassan, Andrzej Kloczkowski, Wanjoo Chun

published 27 Dec 2024

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Integrating network pharmacology and experimental validation to explore the pharmacological mechanism of Astragaloside IV in alleviating urotensin II-mediated renal tubular epithelial cell injury

Wenyuan Liu, Qianwei Liu, Ziyuan Zhang, Yaling Hu, Jingai Fang

published 20 Dec 2024

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Exploring the mechanism of berberine treatment for atherosclerosis combined with non-alcoholic fatty liver disease based on bioinformatic and experimental study

Shushu Wang, Kachun Lu, Liwen Lin, Gaijie Li, Yuxin Han, Zhichao Lin, Qingmin Chu, Kunsheng Wu, Peijian Liu, Guiting Zhou, Rui Peng, Chuanjin Luo

published 19 Dec 2024

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Metabolomics and network pharmacology-based identification of phenolic acids in Polygonatum kingianum var. grandifolium rhizomes as anti-cancer/Tumor active ingredients

Xiaolin Wan, Lingjun Cui, Qiang Xiao

published 17 Dec 2024

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In silico exploration of potent flavonoids for dengue therapeutics

Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin

published 12 Dec 2024

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Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays

Ahmed M. Metwaly, Esmail M. El-Fakharany, Aisha A. Alsfouk, Ibrahim M. Ibrahim, Eslam B. Elkaeed, Ibrahim. H. Eissa

published 03 Dec 2024

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