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

• Published in: PloS one Vol. 20; no. 5; p. e0319608
• Main Authors: Jin, Mei-Yu, Yu, Hao, Deng, Qiong, Wang, Zhu, Wang, Jie-Yan, Li, Hao-Long, Liang, Hui
• Format: Journal Article
• Language: English
• Published: United States Public Library of Science 05.05.2025
• Subjects: 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

In order to explore efficient ATP-competitive mTOR inhibitors and aid the development of targeted anticancer drugs, this study focuses on virtual screening and molecular dynamics simulations. The compounds were sourced from the ChemDiv commercial compound library, and through virtual screening, 50 l...