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Molecular docking

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

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

2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase

Meriem Khedraoui, El Mehdi Karim, [ ... ], Samir Chtita

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

Mechanistic role of pyroptosis in Kawasaki disease: An integrative bioinformatics analysis of immune dysregulation, machine learning-based biomarker discovery, WGCNA, and drug repurposing insights

Chen Wang, Qinchao Wu, [ ... ], Dan Li

Discovery of ROCK2 inhibitors through computational screening of ZINC database: Integrating pharmacophore modeling, molecular docking, and MD simulations

Abdullah R. Alanzi, Abdelaaty A. Shahat, Bayan Abdullah Alhaidhal, Raghad Mohammad Aloatibi

Brazilian and Mexican propolis and their possible mechanism of action against non-enveloped viruses

Norma Patricia Silva-Beltrán, Lenin Domínguez-Ramírez, [ ... ], Julie Mckinney

Anti-cancer activity elucidation of geissolosimine as an MDM2-p53 interaction inhibitor: An in-silico study

Md. Al-Amin, Rehnuma Tanjin, [ ... ], Sumi Akter

Identification and validation of diagnostic markers and drugs for pediatric bronchopulmonary dysplasia based on integrating bioinformatics and molecular docking analysis

Rui Guo, Qirui Zheng, Liang Zhang

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

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

Ferroptosis regulation by traditional chinese medicine for ischemic stroke intervention based on network pharmacology and data mining

Jun Lei, Wei Chen, [ ... ], Xicheng Jiang

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

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