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Molecular docking

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

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

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