药物设计学
教学团队成员研究实例
发布时间:2014-03-25  浏览次数:

靶点认定

1. The domain responsible for sphingomyelin synthase (SMS) activity 

2. 人巨细胞病毒耐药相关蛋白PUL97局部结构模拟和突变分析

3.Molecular Modeling of the Three-Dimensional Structure of Human Sphingomyelin Synthase

4.Evaluation of various inverse docking schemes in multiple targets identification

 

靶向药物设计

1. Choline-Derivate-Modifi ed Nanoparticles for Brain-Targeting Gene Delivery

2. Synthesis and evaluation of kappa-opioid receptor agonistic activity and antinociceptive effect of novel morphine analogues, 7a-phenyl-6a,14a-endo-etheno-tetrahydrothebaine with substituted o-, m- and p-amino group

3. Design, synthesis, and bioavailability evaluation of coumarin-based prodrug of meptazinol

4. Highly selective and potent mu opioid ligands by unexpected substituent  on morphine skeleton

 

基于靶点结构的药物设计

1. 新型苯并硫氮杂卓酮类非ATP 竞争GSK-3β抑制剂的设计、合成和活性评价

2. Molecular Modeling of the Three-Dimensional Structure of Human Sphingomyelin Synthase

3. Modeling the Interaction between Glycogen Synthase Kinase 3β (GSK-3β) and Its Non-ATP Competitive Inhibitors

4. Investigation of the binding mode of (−)-meptazinol and bis-meptazinol derivatives on acetylcholinesterase using a molecular docking method

5. Novel piperazine derivative PMS1339 exhibits tri-functional properties and cognitive improvement in mice

6. Bis-(-)-nor-meptazinols as Novel Nanomolar Cholinesterase Inhibitors with High Inhibitory Potency on Amyloid-beta Aggregation

7. The Crystal Structure of a Complex of Acetylcholinesterase with a Bis-(-)- nor-meptazinol Derivative Reveals Disruption of the Catalytic Triad

8. Design, synthesis and biological evaluation of benzothiazepinones (BTZs) as novel non-ATP competitive inhibitors of glycogen synthase kinase-3b (GSK-3b)

9. Molecular Modeling of the 3D Structure of 5‑HT1AR: Discovery of Novel 5‑HT1AR Agonists via Dynamic Pharmacophore-Based Virtual Screening

10. Micelle-Based Brain-Targeted Drug Delivery Enabled by a Nicotine Acetylcholine Receptor Ligand

11. Molecular Insights into the D1R Agonist and D2R/D3R Antagonist Effects of the Natural Product (−)-Stepholidine: Molecular Modeling and Dynamics Simulations

12. Bis(9)-(−)-nor-meptazinol as a novel dual-binding AChEI potently ameliorates scopolamine-induced cognitive deficits in mice

13. Dopamine D1 Receptor Agonist and D2 Receptor Antagonist Effects of the Natural Product (2)–Stepholidine: Molecular Modeling
and Dynamics Simulations

14.    新型多巴胺D3受体抑制剂的发现

15. Molecular Insights on the Cyclic Peptide Nanotube-Mediated Transportation of Antitumor Drug

16. Discovery of a Novel 5-HT2A Inhibitor by Pharmacophore-based Virtual Screening


基于配体结构的药物设计

1. Antitumor agents 294. Novel E-ring-modified camptothecin–4b-anilino-40- O-demethyl-epipodophyllotoxin conjugates as DNA topoisomerase I inhibitors and cytotoxic agents

2.  Discovery of flavonoid derivatives as anti-HCV agents via pharmacophore search combining molecular docking strategy

3. Rational design of 2-pyrrolinones as inhibitors of HIV-1 integrase

4. Structure-based 3D-QSAR studies on heteroarylpiperazine derivatives as 5-HT3 receptor antagonists

5. Structure-based 3D-QSAR studies on thiazoles as 5-HT3 receptor antagonists

6. Structural comparisons of meptazinol with opioid analgesics

7. Conformational re-analysis of (+)-meptazinol: an opioid with mixed analgesic pharmacophores

8. Molecular modeling and 3D-QSAR studies on indolomorphinan derivatives as kappa opioid antagonists

9. 3D-QSAR studies of orvinol analogs as κ opioid agonists

10.Tetrazole and triazole as bioisosteres of carboxylic acid: Discovery of diketo tetrazoles and diketo triazoles as anti-HCV agents

11.Design, Synthesis, and Evaluation of Indolebutylamines as a Novel Class of Selective Dopamine D3 Receptor Ligands

12. Novel bis-(−)-nor-meptazinol derivatives act as dual binding site AChE inhibitors with metal-complexing property

13. Synthesis, Preliminary Pharmacological Evaluation and Receptor Docking Studies Of 10-Amino-3-Methoxy-6,8,12,12a-Tetrahydro-5HThiazolo[ 4',5':4,5]Pyrido[2,1-A]Isoquinolin-2-Ols As Novel Dopamine D1 Receptor Inhibitors