Journal of Nutrition and Dietetic Practice


In Silico Study of Some Isolated Compound Present in Ageratum Conyzoides against Diabetes

Author(s): Sara Ban Tahora, Abida Akter Akhi, Sanjina Saif Karim, Md Rakib Hasan, Sabreena Aleem Nabeela, Md. Ramjan Ali, Susmita Das, Md. Mehedi Hassan Don, Arafat Faraque and Shababa Wajida Nihar

The present study aims to investigate the α-amylase inhibition by in silico molecular docking used for some selected compounds 6-methoxyquinoline-1-oxide, Alpha-cubebene, Beta-caryophyllene, Beta-sitosterol, Hydrogen Cyanide, Kaempferol and Quercetin-3, 7-diglucoside from Ageratum conyzoides to identify whether these compounds interact with the responsible protein (α-amylase enzyme). A wide range of docking score found during molecular docking by Schrodinger. 6-methoxyquinoline-1-oxide, Alpha-cubebene, Betacaryophyllene, Beta-sitosterol, Hydrogen Cyanide, Kaempferol and Quercetin-3,7-diglucoside showed the docking scores -4.508 kj/ mol, -4.892 kj/mol, -5.495 kj/mol, -3.783 kj/mol, -2.952 kj/mol, -7.706 kj/mol and -5.73 kj/mol respectively. Among all the compounds, Kaempferol showed highest docking score. So, Kaempferol is the best compounds for α-amylase inhibition, as it possessed higher value in Molecular docking. Further in vivo investigation need to identify whether isolated compounds from Ageratum conyzoides have α-amylase inhibitory activity or not.

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