Please use this identifier to cite or link to this item: https://has.hcu.ac.th/jspui/handle/123456789/3771
Title: Molecular docking study of anthocyanidins and anthocyanins as acetylcholinesterase inhibitors
Authors: Phurit Thanarangsarit
Noppawat Pengkumsri
Suthira Yanaso
Pathamaporn Chuetee
Suchanuch Ondee
ภูริต ธนะรังสฤษฏ์
นพวัฒน์ เพ็งคำศรี
สุธีรา ญานะโส
ปฐมาภรณ์ เชื้อตี
สุชานุช อ่อนดี
Huachiew Chalermprakiet University. Faculty of Pharmaceutical Sciences
Huachiew Chalermprakiet University. Faculty of Pharmaceutical Sciences
Huachiew Chalermprakiet University. Faculty of Pharmaceutical Sciences
Huachiew Chalermprakiet University. Faculty of Pharmaceutical Sciences
National Cancer Institute. Research Division. Section of Experimental Oncotherapy
Keywords: Molecular docking
โมเลคิวลาร์ด็อกกิง
การจับกันของโมเลกุล
Anthocyanins
แอนโทไซยานิน
Anthocyanidin
แอนโทไซยานิดิน
Acetylcholinesterase -- Inhibitors
อะเซทิลโคลีนเอสเทอเรส – สารยับยั้ง
Flavonoids
ฟลาโวนอยส์
Pigments
ผงสี
Issue Date: 2019
Abstract: Anthocyanidins and anthocyanins are flavonoid derivatives as known as plant derived color pigments in many red, purple and blue fruits and vegetables. Anthocyanins are in the form of glycosides, while anthocyanidins are aglycones. Many experiments indicated various health-benefits of these phytochemicals, especially neuroprotective effect via acetylcholinesterase (AChE) inhibition. To understand the binding interactions of some anthocyanidins and anthocyanins to the active site of AChE and to predict in silico inhibitory activity, molecular docking study was performed using AutoDock 4.2. Docking results showed that pelargonidin-3-glucoside exhibited the best docking profile in terms of good binding affinity and inhibitory activity against human AChE. The binding mode of pelargonidin-3- glucoside was comparable to donepezil, but different to other anthocyanins. The presence of glucose moiety in pelargonidin-3-glucoside structure seemed to play a crucial role for an additional binding interaction nearby the catalytic site (CS) of enzyme, however, enzyme-labile and high polar properties of this functionality may diminish the ability of the compound as a potential inhibitor against AChE.
Description: The International Conference and Exhibition on Pharmaceutical Sciences and Technology 2019 (PST 2019) “Pharmaceutical Engineering and Pharmaceutical Sciences for Human Health” 18-19 June 2019, at The Ambassador Bangkok Hotel, Bangkok, Thailand : 72-78.
สามารถเข้าถึงบทความฉบับเต็ม (Full Text) ได้ที่ : https://pharmacy.su.ac.th/pst/download/Proceedings_PST2019.pdf
URI: https://has.hcu.ac.th/jspui/handle/123456789/3771
Appears in Collections:Pharmaceutical Sciences - Proceeding Document



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