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Molecular docking

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, Jie Chen, Jun Wang, Dan Li

published 14 May 2025

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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

published 13 May 2025

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

Norma Patricia Silva-Beltrán, Lenin Domínguez-Ramírez, Stephanie A. Boone, Charles P. Gerba, Luis Alberto Cira-Chávez, M. Khalid Ijaz, Julie Mckinney

published 13 May 2025

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

Md. Al-Amin, Rehnuma Tanjin, Md. Rasul Karim, Jannatul Mawa Etee, Ayesha Siddika, Nafisa Akter, Md. Helal Uddin, Ratul Mahmud, Tasfia Saffat, Md. Faruk Hossen, Samira Idris Mowlee, Elmu Kabir Rafa, Sumi Akter

published 08 May 2025

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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

published 07 May 2025

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

Mukesh Kumar, Kanchan Singh, Jayant Joshi, Shreya Sharma, Amit Kumar, Karuna Irungbam, Manish Mahawar, Mohini Saini

published 02 May 2025

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

Jun Lei, Wei Chen, Yaodong Gu, Xueyan Lv, Xingyu Kang, Xicheng Jiang

published 16 Apr 2025

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

Shakeel Ahmad Khan

published 03 Apr 2025

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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, Samy Selim, Mohammed S. Almuhayawi, Mohammed H. Alruhaili, Soad K. Al Jaouni, Amna A. Saddiq, Medhat E. Owda

published 01 Apr 2025

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

Shicong Huang, Yi Nan, Guoqing Chen, Na Ning, Yuhua Du, Shuai Duan, Weiqiang Li, Ling Yuan

published 26 Mar 2025

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

Yinghao Ren, Weiqiang Chen, Yuhao Lin, Zeyu Wang, Weiliang Wang

published 25 Mar 2025

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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

published 25 Mar 2025

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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, Sumita Saznin Marufa, Tanmoy Kumar Kundu, Ismail Hossain, Hiroshi Nishino, Mohammad Sayed Alam, Md. Aminul Haque, Mohammad Mostafizur Rahman

published 10 Mar 2025

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