Zobrazeno 1 - 10
of 88
pro vyhledávání: '"Qing-sen Yu"'
Publikováno v:
Chemical Physics. 379:66-72
The M–C–X⋯X′ halogen bond may be considered as a novel supramolecular synthon for prediction and design of polymeric metal frameworks. In this work, a set of theoretical models, consisting of two series of complexes PyCl⋯X (PyCl = NC 5 H 4
Publikováno v:
Chinese Journal of Chemistry. 22:315-320
In order to clarify the structural requirement of pregnancy-terminating drugs, the quantitative structure-activity relationship (QSAR) of 2-aryl imidazo[2, 1-a]isoquinolines was studied on the basis of quantum mechanical calculation and multiple regr
Autor:
Qing-Sen Yu, Hua‐Rong Zhao
Publikováno v:
Chinese Journal of Chemistry. 20:891-894
Selenoamides are prepared via N-alkylated in a two-step procedure: Benzotriazole, aldehyde and primary selenoamide reacted together to yield an adduct which was then reduced to the N-substituted selenoamide by NaBH4.
Publikováno v:
Journal of Molecular Graphics and Modelling. 28:766-774
In order to explore the agonistic activity of small-molecule agonists to GPR40, AutoDock and GROMACS software were used for docking and molecular dynamics studies. A molecular docking of eight structurally diverse agonists (six carboxylic acids (CAs)
Publikováno v:
QSAR & Combinatorial Science. 28:1112-1122
Fluorous biphase system (FBS) exhibits significant prospect in synthesis and catalysis fields. With the development of FBS, the design and prediction on the fluorophilicity of compounds show major importance. QSPR models are established by using thre
Autor:
Yong-Jun Jiang, Jian-Wei Zou, Qidong You, Qing-Sen Yu, Huifang Li, Chengchao Zhu, Wanquan Tang, Yadong Chen
Publikováno v:
European Journal of Medicinal Chemistry. 44:2868-2876
Histone deacetylases (HDACs) enzyme is a promising target for the development of anticancer drugs. The enzyme-bound conformation of Trichostatin A (TSA) (PDB ID:1C3R) as an inhibitor of HDACs was used to manually construct a pharmacophore model. This
Publikováno v:
International Journal of Quantum Chemistry. 109:746-755
Trimethylation of histone H3 lysine 9 is important for recruiting heterochromatin protein 1 (HP1) to discrete regions of the genome, thereby regulating gene expression, chromatin packaging, and heterochromatin formation. Phosphorylation of histone H3
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 897:12-16
Ab initio calculations on the complexes formed between unsaturated hydrocarbon(R) and dihalogen molecules(XY), R⋯(XY) n ( n = 1–2), have been performed at MP2/aug-cc-PVDZ level of theory. Geometrical structures, interaction energies and topologic
Publikováno v:
International Journal of Quantum Chemistry. 109:1135-1147
Histone methylation has emerged as a central epigenetic modification with both activating and repressive roles in eukaryotic chromatin. Drosophila HP1 (heterochromatin-associated protein 1) is one of the chromodomain proteins that contain the essenti
Publikováno v:
Biochemical and Biophysical Research Communications. 377:962-965
As a serine-threonine protein kinase, glycogen synthase kinase-3 (GSK-3) regulates the synthesis of glycogen and plays important roles in several signaling pathways. It is a key therapeutic target for a number of diseases, such as diabetes, cancer, A