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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, [ ... ], Jamal Uddin

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

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

Hua-jing Yuan, Guo-han Xiang, [ ... ], Hao Hao

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

Yanan Xu, Zelin Wang, Tiewen Jia, Shufen Liang

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, [ ... ], Lina Luo

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

Dela Rosa, Berna Elya, [ ... ], Muhammad Imam Surya

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

Bipindra Pandey, Shankar Thapa, [ ... ], Poojashree V.

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

Muhammad Yasir, Jinyoung Park, [ ... ], Wanjoo Chun

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, [ ... ], Jingai Fang

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, [ ... ], Chuanjin Luo

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

In silico exploration of potent flavonoids for dengue therapeutics

Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin

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, [ ... ], Ibrahim. H. Eissa

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