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Hydrogen bonding

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

The impact of mutations on TP53 protein and MicroRNA expression in HNSCC: Novel insights for diagnostic and therapeutic strategies

Ashraf Attia Mahmoud, Mohd Firdaus Raih, [ ... ], Sofia B. Mohamed

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Mei-Yu Jin, Hao Yu, [ ... ], Hui Liang

In silico studies provide new structural insights into trans-dimerization of β₁ and β₂ subunits of the Na⁺, K⁺-ATPase

Gema Ramírez-Salinas, Liora Shoshani, [ ... ], Marlet Martínez-Archundia

Exploring the antimicrobial and antibiofilm potency of four essential oils against selected human pathogens using in vitro and in silico approaches

Kamal A. Qureshi, Adil Parvez, [ ... ], Osamah Al Rugaie

GC-MS, LC-MS, and network pharmacology analysis to investigate the chemical profiles and potential pharmacological activities in flower buds and flowers of Lonicera japonica Thunb

Kai Tong, Liangli Dai, [ ... ], Zhaoling Li

Molecular simulation-based investigation of thiazole derivatives as potential LasR inhibitors of Pseudomonas aeruginosa

Snigdha Bhardwaj, Kandasamy Nagarajan, [ ... ], Mohd Adnan Kausar

Elucidating the impact of Hypericum alpestre extract and L-NAME on the PI3K/Akt signaling pathway in A549 lung adenocarcinoma and MDA-MB-231 triple-negative breast cancer cells

Hayarpi Javrushyan, Mikayel Ginovyan, [ ... ], Nikolay Avtandilyan

Assessing interface accuracy in macromolecular complexes

Olgierd Ludwiczak, Maciej Antczak, Marta Szachniuk

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