Novel tacrine and hesperetin analogues: design, molecular docking and in silico adme studies to identify potential acetyl choline esterase inhibitors for alzheimer’s disease

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dc.contributor.authorNaresh, Kondapalli
dc.contributor.authorSruthi, Kanna
dc.contributor.authorIDhttps://orcid.org/0000-0002-6454-5291tr_TR
dc.contributor.departmentEczacılık Fakültesitr_TR
dc.date.accessioned2020-04-25T10:36:46Z
dc.date.available2020-04-25T10:36:46Z
dc.date.issued2020
dc.description.abstractObjective: 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.tr_TR
dc.identifier.endpage32tr_TR
dc.identifier.issn/e-issn1015-3918
dc.identifier.issue01tr_TR
dc.identifier.startpage18tr_TR
dc.identifier.urihttps://doi.org/10.33483/jfpau.559509tr_TR
dc.identifier.urihttp://hdl.handle.net/20.500.12575/71146
dc.identifier.volume44tr_TR
dc.language.isoentr_TR
dc.publisherAnkara Üniversitesitr_TR
dc.relation.isversionof10.33483/jfpau.559509tr_TR
dc.relation.journalAnkara Üniversitesi Eczacılık Fakültesi Dergisitr_TR
dc.relation.publicationcategoryMakale - Ulusal - Editör Denetimli Dergi - Başka Kurum Yazarıtr_TR
dc.subjectAcetylcholine esterase inhibitors (AChE)tr_TR
dc.subjectAlzheimer’s diseasetr_TR
dc.subjectGlidetr_TR
dc.subjectAlzheimer hastalığıtr_TR
dc.subjectAsetilkolinesteraz inhibitörleri (AChE)tr_TR
dc.titleNovel tacrine and hesperetin analogues: design, molecular docking and in silico adme studies to identify potential acetyl choline esterase inhibitors for alzheimer’s diseasetr_TR
dc.title.alternativeYeni takrin ve hesperetin analogları: alzheimer hastalığında potansiyel asetilkolin esteraz inhibitörlerinin aydınlatılması için tasarım, moleküler doking ve in siliko adme çalışmalarıtr_TR
dc.typeArticletr_TR

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Cilt:44 Sayı:01 (2020)