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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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Molecular-docking-study-of-anthocyanidins-and-anthocyanins-as-acetylcholinesterase-inhibitors.pdf | 58.92 kB | Adobe PDF | View/Open |
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