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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

published 27 May 2025

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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, Zuneera Akram, Majid Khan, Abdul Wadood, Maryam Zulfat, Zafar Ali Shah, Abdulhakeem S. Alamri, Walaa F. Alsanie, Majid Alhomrani, Humaira Hussain, Dorota Formanowicz

published 23 May 2025

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

Meriem Khedraoui, El Mehdi Karim, Oussama Abchir, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

published 20 May 2025

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

Kashif Ali, Ahmed A. Elhenawy, Waqas Alam, Khalaf F. Alsharif, Khalid J. Alzahrani, Haroon Khan, Long Chiau Ming, Rahul G. Ingle

published 16 May 2025

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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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