Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein - Jin, Mei-Yu; Yu, Hao; Deng, Qiong; Wang, Zhu; Wang, Jie-Yan; Li, Hao-Long; Liang, Hui (PloS one, 2025)
Keywords: Adenosine Triphosphate - chemistry; Adenosine Triphosphate - metabolism; Amino acids; Analysis; Antimitotic agents; Antineoplastic agents; Antineoplastic drugs; Binding; Biological activity; Biology and Life Sciences; Cell growth; Competition; Composition; Drug development; Drug targeting; Energy; Engineering and Technology; Enzyme inhibitors; Free energy; Humans; Hydrogen; Hydrogen Bonding; Hydrogen bonds; Hydrophobicity; Identification and classification; Inhibitors; Kinases; Libraries; Ligands; Methods; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; MTOR Inhibitors - chemistry; MTOR Inhibitors - pharmacology; Optimization; Physical Sciences; Protein Binding; Protein folding; Proteins; Research and Analysis Methods; Residues; Screening; Simulation; Simulation methods; Software; Structural stability; Temsirolimus; Testing; TOR protein; TOR Serine-Threonine Kinases - antagonists & inhibitors; TOR Serine-Threonine Kinases - chemistry; TOR Serine-Threonine Kinases - metabolism; China