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Combined 3D‐QSAR, Molecular Docking, Molecular Dynamics Simulation, and Binding Free Energy Calculation Studies on the 5‐Hydroxy‐2H‐Pyridazin‐3‐One Derivatives as HCV NS5B Polymerase Inhibitors
The analyses of the combined molecular modeling results have identified that Tyr448, Ser556, and Asp318 are the key amino acid residues in the NS5B binding pocket, and the MD simulation could also remedy the defects of molecular docking. Expand
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
Design and synthesis of new agents for neuronal nicotinic acetylcholine receptor (nAChRs) imaging.
This preliminary study shows that 3-pyridyl ether nicotinic ligand shows relatively high uptake to the brain, however, since the in vivo selectivity for α4β2 nAChRs was not enough, 3-(((S)-pyrrolidin-2-yl)methoxy)-5-((4-iodobenzyloxy)methyl)pyridine does not have the required properties for imaging nA ChRs using SPECT. Expand
3D-QSAR study of Chk1 kinase inhibitors based on docking
The results suggested that the developed models and the obtained CHk1 inhibitor binding structures might be reliable to predict the activity of new inhibitors and reasonable for the future drug design. Expand
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
Synthesis, characterization and biodistribution of new fatty acids conjugates bearing N,N,N-donors incorporated [99mTc/Re(CO)3]+.
A small-size and monocationic Tc-99m core is very important to enhance the myocardial accumulation and low liver uptake for the fatty acid tracers. Expand
Radio synthesis and in vivo evaluation of two α7 nAChRs radioligands: [125I]CAIPE and [125I]IPPU
The radio synthesis and in vivo evaluation of two α7 nAChRs radioligands [125I]CAIPE and [125I]IPPU were reported. They were obtained from their tributyltin precursors with high radio chemical yieldsExpand
Molecular docking and 3D-QSAR studies on checkpoint kinase 1 inhibitors
Checkpoint kinase 1(Chk1) is a promising target for cancer treatment. Here three-dimensional quantitative structure–activity relationship (3D-QSAR) studies were performed on 174Expand