Maosheng Cheng
Shenyang Pharmaceutical University
312 Papers
713 Citations
Maosheng Cheng is an academic researcher from Shenyang Pharmaceutical University. The author has contributed to research in topics: Chemistry & Medicine. The author has an hindex of 23, co-authored 247 publications.
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Papers
Molecular dynamics simulation and QM/MM calculation reveal the selectivity mechanism of type I 1/2 kinase inhibitors: the effect of intramolecular H-bonds and conformational restriction for improved selectivity
TL;DR: Computational methods including protein comparison, molecular docking, QM/MM, molecular dynamics simulations, and density functional theory (DFT) calculation revealed the crucial factors accounting for selective inhibition of PAK4 over NIK, including different protein-ligand interactions, the positions and conformations of key residues, and the ligands flexibilities.
In silico insight into voltage-gated sodium channel 1.7 inhibition for anti-pain drug discovery.
TL;DR: A ligand-based pharmacophore was put forward for the first time, which was generated by a set of multiple chemical scaffolds including sulfonamide and non-sulfonamide derivatives and consisted of four chemical features: an aromatic ring, a hydrophobic group and two hydrogen acceptors.
Computer-aided drug design, synthesis and identification of disulfide compounds as novel and potential allosteric PAK1 inhibitors
Hanwei Huang,Hailun Jiang,Xiangyu Zhang,Wei Li,Pengliang Wang,Funan Liu,Jian Wang,Mingfeng Bai,Maosheng Cheng +8 more
TL;DR: 13 potential allosteric inhibitors of PAK1 are designed and synthesized by using computer-aided drug design based on the structure of the existing PAK2 allosterics inhibitors, among which six were not reported previously.
In vivo evaluation and atom-based 3D-QSAR studies on saponins from shells of Xanthoceras sorbifolium Bunge as anti-AD agents
TL;DR: An atom-based 3D-QSAR model was constructed and 19 was predicted and proved to elicit a nearly equivalent in vivo anti-AD effect as xanthoceraside and donepezil that were used as positive drugs in the Y maze and Morris water maze test.
Molecular dynamics simulations of HIV-1 protease monomer: Assembly of N-terminus and C-terminus into beta-sheet in water solution.
TL;DR: This work finds that the peptide termini usually assembled into β‐sheet after several nanoseconds' simulation, and became much less flexible, which may be an important transition during the relaxing and equilibrating of the HIV‐PR monomer in aqueous solution.