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Molecular docking

In vitro experiments and network pharmacology-based investigation of the molecular mechanism of neferine in the treatment of gastric cancer

Shicong Huang, Yi Nan, Guoqing Chen, Na Ning, Yuhua Du, Shuai Duan, Weiqiang Li, Ling Yuan

published 26 Mar 2025

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Identification of glucocorticoid-related genes in systemic lupus erythematosus using bioinformatics analysis and machine learning

Yinghao Ren, Weiqiang Chen, Yuhao Lin, Zeyu Wang, Weiliang Wang

published 25 Mar 2025

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Screening potential anti-osteoarthritis compounds using molecular docking based on MAPK and NFκB pathways and validating their anti-osteoarthritis effect

Tian-Wang Zhu, Yu Zheng, Rui-Xin Li

published 25 Mar 2025

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Synthesis, antibacterial activity, in silico ADMET prediction, docking, and molecular dynamics studies of substituted phenyl and furan ring containing thiazole Schiff base derivatives

Md. Din Islam, Joyanta Kumar Saha, Sumita Saznin Marufa, Tanmoy Kumar Kundu, Ismail Hossain, Hiroshi Nishino, Mohammad Sayed Alam, Md. Aminul Haque, Mohammad Mostafizur Rahman

published 10 Mar 2025

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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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