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Molecular docking

Evaluating the inhibitory efficacy of Oxalis phytocompounds on monoamine oxidase B: An integrated approach targeting age related neurodegenerative diseases through molecular docking and dynamics simulations

Ram Lal (Swagat) Shrestha, Shiva M. C., [ ... ], Jhashanath Adhikari Subin

Understanding the action of bamocaftor as a potential drug candidate against Cystic Fibrosis Transmembrane Regulator protein: A computational approach

Naisarg Patel, Samrat Sarkar, [ ... ], Sajitha Lulu Sudhakaran

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, [ ... ], Sospeter Ngoci Njeru

Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies

Abdur Rauf, Rahaf Ajaj, [ ... ], Dorota Formanowicz

Hancinone possesses potentials on increasing the ability of HMC3 cells to phagocytosis of Aβ_1-42 via TREM2/Syk/PI3K/AKT/mTOR signaling pathway

Yushun Zhou, Guran Yu, Hao Li

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

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

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

Drug–drug interactions between epidermal growth factor receptor tyrosine kinase inhibitors and rivaroxaban in vitro and in vivo

Dongxu Wang, Shuanghu Wang, [ ... ], Hao Chen

Integrating in vitro and in silico approaches for exploring antidiabetic potential of dimethyl and thiomethyl indolinone derivatives

Kashif Ali, Ahmed A. Elhenawy, [ ... ], Rahul G. Ingle

Gentiopicroside-Induced gastric cancer necroptosis via the HIF-1 signaling pathway: A study involving molecular docking and experimental validation

Bo Xiong, Mingjie Fan, [ ... ], Beibei Fan

Machine learning combining external validation to explore the immunopathogenesis of diabetic foot ulcer and predict therapeutic drugs

Zhongwen Lu, Na An, [ ... ], Zhaojun Chen

Dietary flavonoids may improve insulin resistance: NHANES, network pharmacological analyses and in vitro experiments

Xiaohui Sui, Yanhong Liu, [ ... ], Guiju Zhang

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

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