当代医学
噹代醫學
당대의학
CHINA CONTEMPORARY MEDICINE
2014年
33期
1-4
,共4页
神经退行性疾病%GPR 17%分子对接%分子动力学
神經退行性疾病%GPR 17%分子對接%分子動力學
신경퇴행성질병%GPR 17%분자대접%분자동역학
Neurodegenerative diseases%GPR 17%Molecular docking%Molecular dynamics
目的:寻找高选择性的GPR 17受体的拮抗剂对于神经退行性疾病的治疗具有重要意义。方法本研究经过对GPR 17三维结构的长时程分子动力学模拟后,利用AutoDock软件将GPR 17的激动剂UDP(二磷酸尿苷),拮抗剂MRS 2179对接进活性口袋中,并分析其结合模式。结果 GPR 17的核苷酸结合口袋相似于其他P 2Y受体,拮抗剂UDP,MRS 2179能特异地与GPR 17结合,形成稳定的复合物构象,其中Arg 255在配体识别过程中起到关键作用。结论本研究为设计新型的GPR 17受体拮抗剂提供了理论指导。
目的:尋找高選擇性的GPR 17受體的拮抗劑對于神經退行性疾病的治療具有重要意義。方法本研究經過對GPR 17三維結構的長時程分子動力學模擬後,利用AutoDock軟件將GPR 17的激動劑UDP(二燐痠尿苷),拮抗劑MRS 2179對接進活性口袋中,併分析其結閤模式。結果 GPR 17的覈苷痠結閤口袋相似于其他P 2Y受體,拮抗劑UDP,MRS 2179能特異地與GPR 17結閤,形成穩定的複閤物構象,其中Arg 255在配體識彆過程中起到關鍵作用。結論本研究為設計新型的GPR 17受體拮抗劑提供瞭理論指導。
목적:심조고선택성적GPR 17수체적길항제대우신경퇴행성질병적치료구유중요의의。방법본연구경과대GPR 17삼유결구적장시정분자동역학모의후,이용AutoDock연건장GPR 17적격동제UDP(이린산뇨감),길항제MRS 2179대접진활성구대중,병분석기결합모식。결과 GPR 17적핵감산결합구대상사우기타P 2Y수체,길항제UDP,MRS 2179능특이지여GPR 17결합,형성은정적복합물구상,기중Arg 255재배체식별과정중기도관건작용。결론본연구위설계신형적GPR 17수체길항제제공료이론지도。
Objective Looking for a high selectivity GPR 17 receptor antagonists for the treatment of neurodegenerative diseases is of great significance. Methods This study on GPR 17 three-dimensional structure after long time history of the molecular dynamics simulation, Use AutoDock software will GPR 17 agonist UDP (ii) uridine phosphate, antagonists MRS 2179 butt into active pocket, and analyzes the combination model. Results GPR 17 nucleotides in combination with pockets, similar to other P 2Y receptors antagonists UDP, MRS 2179 can combine with GPR 17, specific form stable complex conformation, including Arg 255 played a key role in the process of ligand recognition. Conclusion This study for the design of new GPR 17 receptor antagonists provides theoretical guidance.