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Inhibition of acetylcholinesterase by two genistein derivatives: kinetic analysis, molecular docking and molecular

Jiansong Fang1, Ping Wu1, Ranyao Yang1

  • 1Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China.

Acta Pharmaceutica Sinica. B
|November 19, 2015
PubMed

Keywords:
ACh, acetylcholineAChE, acetylcholinesteraseAChEIs, acetylcholinesterase inhibitorsAD, Alzheimer׳s diseaseAcetylcholinesterase (AChE)BuChE, butyrylcholinesteraseBuSCh, S-butyrylthiocholine chlorideCAS, catalytic active siteDTNB, 5,5′-dithiobis-(2-nitrobenzoic acid)G1, 3-(4-methoxyphenyl)-7-(2-(piperidin-1-yl)ethoxy)-4H-chromen-4-oneG2, (S)-3-(4-methoxyphenyl)-7-(2-(2-methylpiperidin-1-yl)ethoxy)-4H-chromen-4-oneGAFF, generalized AMBER force fieldGenistein derivativesKinetics analysisMD, molecular dynamicsMM/GBSAMM/GBSA, molecular mechanics/generalized born surface areaMolecular dockingMolecular dynamics simulationPAS, peripheral anionic sitePDB, protein data bankPME, particle mesh EwaldRMSD, root-mean-square deviationS-ACh, acetylthiocholine iodideSASA, solvent accessible surface areaiso-OMPA, tetraisopropyl pyrophosphoramideΔEMM, gas-phase interaction energy between receptor and ligandΔEele, electrostatic energy contributionΔEvdw, van der Waals energy contributionΔGGB, polar desolvation energy termΔGSA, nonpolar desolvation energy termΔGexp, experimental binding free energyΔGpred, total binding free energyΔS, conformational entropy contribution

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