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Computational chemistry

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

Drug delivery process simulation—Quantifying the conformation dynamics of paclitaxel and cremophor EL

Mafiz Uddin, Dennis Coombe

Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development

Muhammad Naseem Khan, Umar Farooq, [ ... ], Sara Khan

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

Md. Al-Amin, Rehnuma Tanjin, [ ... ], Sumi Akter

Protective function of the voltage-gated potassium channel Kv11.3 in a mouse model of cardiac ischemia/reperfusion injury

Hayato Sasaki, Kazuki Otake, [ ... ], Nobuya Sasaki

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

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

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

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

Mukesh Kumar, Kanchan Singh, [ ... ], Mohini Saini

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

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

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

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

Jun Lei, Wei Chen, [ ... ], Xicheng Jiang

Taurine is a potential therapy for rheumatoid arthritis via targeting FOXO3 through cellular senescence and autophagy

Qingcong Zheng, Rongjie Lin, [ ... ], Weihong Xu

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