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Molecular docking

Mechanistic insights into Alpha-Synuclein binding to P2RX7: A molecular dynamic and docking study

Mukesh Kumar, Kanchan Singh, [ ... ], Mohini Saini

Network pharmacology and in silico analysis reveal Kochiae Fructus as a potential therapeutic against atopic dermatitis through immunomodulatory pathway interactions

Shakeel Ahmad Khan

A comprehensive study on characterization of biosynthesized copper-oxide nanoparticles, their capabilities as anticancer and antibacterial agents, and predicting optimal docking poses into the cavity of S. aureus DHFR

Ehab S. Gad, Salem S. Salem, [ ... ], Medhat E. Owda

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

Shicong Huang, Yi Nan, [ ... ], Ling Yuan

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

Yinghao Ren, Weiqiang Chen, [ ... ], Weiliang Wang

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

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, [ ... ], Mohammad Mostafizur Rahman

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

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