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Receptor and ligand-based 3D-QSAR study on a series of pyrazines/pyrrolidylquinazolines as inhibitors of PDE10A enzyme
The 3D-QSAR analysis was performed on the set of 175 potent inhibitors of the PDE10A enzyme. Four separate models were built based on different conformations and superimposition methods. They wereExpand
Insight into the binding model of new antagonists of kappa receptor using docking and molecular dynamics simulation
Deviation of the active site residues was investigated, and the results show that Gln115, Leu135, Tyr139, Trp287 and Tyr313 deviate greatly from the reference structure. Expand
Technetium-99m- Arg-Arg-Leu(g2), a modified peptide probe targeted to neovascularization in molecular tumor imaging.
A smaller structure cyclic tRRL (g2) radiolabeled with (99m)Tc as a novel and optimized peptide probe on tumor angiogenesis molecular imaging and internal radiotherapeutic agents targeting tumor neovascularity has more good characteristics such as higher tumor uptake ratio and short half life time compared with (131I)-tRRL. Expand
Design of novel focal adhesion kinase inhibitors using 3D-QSAR and molecular docking
Focal adhesion kinase (FAK) plays a primary role in regulating the activity of many signaling molecules. Increased FAK expression has been implicated in a series of cellular processes, including cellExpand