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Hydrogen bonding

KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, [ ... ], Shamim Akhtar Qureshi

Probing the binding hypothesis of Smad3 modulators by molecular dynamic simulations for Atherosclerosis Cardiovascular Disease (ASCVD)

Ubair Aziz, Ishrat Jabeen

Hydroethanolic extract of Schinus terebinthifolia as a promising source of anti-influenza agents: Phytochemical profiling, cheminformatics, molecular docking and dynamics simulations

Napapuch Nopkuesuk, Anuwatchakij Klamrak, [ ... ], Sakda Daduang

Molecular insights into the role of Estrogen Receptor Beta in Ecdysterone Mediated Anabolic Activity

Syeda Sumayya Tariq, Madiha Sardar, [ ... ], Zaheer Ul-Haq

Computational investigation and experimental validation of the molecular mechanism of Solanecio mannii aqueous roots extract against cervical cancer

Amel Elbasyouni, Mutinda C. Kyama, Hany A. El-Shemy, Peter G. Mwitari

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

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

Fragment-based drug discovery for transthyretin kinetic stabilisers using a novel capillary zone electrophoresis method

Wenjie Chen

Design, optimization, and ADMET evaluation of S11a-0000168202: A promising LIMK1 inhibitor for gastric cancer treatment

Guojun Li, Jionghuang Chen, Rui Chen, Weihua Yu

In silico analysis to explore the therapeutic potential of propolis-derived small molecules as matriptase inhibitors to suppress breast cancer growth and metastasis

Muhammad Bilal Azmi, Han Yu, [ ... ], Mohnad Abdalla

Allosteric modulation of Plasmodium falciparum Isoleucyl tRNA synthetase by South African natural compounds

Curtis Chepsiror, Wayde Veldman, Fisayo Olotu, Özlem Tastan Bishop

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

Identification of SIRT3 modulating compounds in deep-sea fungi metabolites: Insights from molecular docking and MD simulations

Abdullah R. Alanzi, Bayan Abdullah Alhaidhal, Raghad Mohammad Aloatibi

Unveiling the mechanism of dodecylphosphorylcholine as an extremely promising drug delivery system: From self-assembly clusters to drug encapsulation pathways

Qijiang Shu, Linjing Yang, [ ... ], Pengru Huang

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