MOLECULAR DOCKING STUDY ON 1-(3-(4-BENZYLPIPERAZIN-1-YL)PROPYL)-3,7-DIMETHYL-1H-PURINE-2,6(3H,7H)-DIONE AS AN ACETYLCHOLINESTERASE INHIBITOR

被引：1

作者：

Hristova, Maria ^{[1
]}

Atanasova, Mariyana ^{[2
]}

Valkova, Iva ^{[2
]}

Andonova, Lilya ^{[1
]}

Doytchinova, Irini ^{[2
]}

Zlatkov, Alexander ^{[1
]}

机构：

[1] Med Univ Sofia, Fac Pharm, Dept Pharmaceut Chem, Sofia, Bulgaria

[2] Med Univ Sofia, Fac Pharm, Dept Chem, Sofia, Bulgaria

来源：

CBU INTERNATIONAL CONFERENCE PROCEEDINGS 2018: INNOVATIONS IN SCIENCE AND EDUCATION | 2018年 / 6卷

关键词：

acetylcholinesterase; molecular docking; AChE inhibitors; GALANTAMINE DERIVATIVES; PIPERAZINE DERIVATIVES; DESIGN; MOIETY;

D O I：

10.12955/cbup.v6.1268

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Acetylcholinesterase (AChE) is a good target in the design of new drugs for the treatment of Alzheimer's disease. The currently known drugs-donepezil, galantamine and rivastignime- act as moderate AChE inhibitors. In the present study, we docked a newly synthesized arylpiperazine derivative 1-(3-(4-benzylpiperazin-1-yl)propyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione (LA1) into rhAChE and identified its binding mode. The docking pose of the studied LA1 molecule depends of the protonated state of the nitrogen atom of the piperazine moiety where in the best scored poses, the xanthine moiety of LA1 is bound into the catalytic active site (CAS) of AChE, while the arylpiperazine fragment is placed into the peripheral binding site (PAS). The Ellman's test confirmed the compound binding. LA1 has good permeability through the GIT and BBB assessed by PAMPA. LA1 is a prospective lead for AChE inhibition.

引用

页码：898 / 903

页数：6

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