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

Maria Hristova (), Mariyana Atanasova (), Iva Valkova (), Lilya Andonova (), Irini Doytchinova () and Alexander Zlatkov ()
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Maria Hristova: Medical University - Sofia, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Sofia
Mariyana Atanasova: Medical University - Sofia, Faculty of Pharmacy, Department of Chemistry, Sofia
Iva Valkova: Medical University - Sofia, Faculty of Pharmacy, Department of Chemistry, Sofia
Lilya Andonova: Medical University - Sofia, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Sofia
Irini Doytchinova: Medical University - Sofia, Faculty of Pharmacy, Department of Chemistry, Sofia
Alexander Zlatkov: Medical University - Sofia, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Sofia

CBU International Conference Proceedings, 2018, vol. 6, issue 0, 898-903

Abstract: 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.

Keywords: acetylcholinesterasemolecular docking; AChE inhibitors (search for similar items in EconPapers)
Date: 2018
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Persistent link: https://EconPapers.repec.org/RePEc:aad:iseicj:v:6:y:2018:i:0:p:898-903

DOI: 10.12955/cbup.v6.1268

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