Ankara Üniversitesi Eczacılık Fakültesi Dergisi

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Novel tacrine and hesperetin analogues: design, molecular docking and in silico adme studies to identify potential acetyl choline esterase inhibitors for alzheimer’s disease
(Ankara Üniversitesi, 2020) Naresh, Kondapalli; Sruthi, Kanna; https://orcid.org/0000-0002-6454-5291; Eczacılık Fakültesi
Objective: Present investigationis aimed to design and identify new potential molecules to treat Alzheimer’s disease from the Tacrine and Hesperetin structures via molecular modification. Acetyl cholinesterase (AChE) enzyme was selected as target, since inhibitors of AChE were successful in the management of dementia and alleviation of other symptoms. Material and Method: In this study, two series of new Tacrine (T1-T9) and Hesperetin (H1-H9)derivatives on the basis of the structural characteristics of acetyl cholinesterase (AChE) inhibitors were designed and screened to identify potential analogues as Anti-Alzheimerdrug on the AChE (PDB ID:1DX4) using GLIDE employing extra-precision docking. The docking results (Glide score, XPscore, docking score and binding interactions) were compared with standard drug, Tacrine. Result and Discussion: From the docking results it was found that T9 showed highest docking score among the designed compounds. The ADME properties also predicted using Qikprop application, from the above studies’ potential analogues with highest AChE inhibition and excellent pharmacokinetic properties were identified.