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Title: Insight QSDAR models for prediction of anticancer activity on Hela cell line of new flavonoid isolating from rhizome Zingiber zerumbet SM in Viet Nam
Authors: Thuy, Bui Thi Phuong
Quang, Nguyen Minh
Huy, Nguyen Hung
Tat, Pham Van
Keywords: QSDARMLR model;QSDARANN model;quantitative spectrum data - activity relationship;chemical-shift data;anticancer activities;Hela cell line
Issue Date: Oct-2021
Publisher: NIScPR-CSIR, India
Abstract: This research predicts the anticancer activity on the Hela cell line of new flavonoid kaempferol-3-O-methyl ether isolating from rhizome Zingiber zerumbet SM by using the spectrum data activity relationship (QSDAR) models. This model has been developed for a set of 3-aminoflavonoids based on the simulated-spectral data 13C NMR and 15O NMR resulting from the semi-empirical quantum chemical calculations TNDO/2 SCF. The atomic sites O1, O11, C2, C3, C6, C7, and C2’ in the QSDAR models significantly contribute to anticancer activity resulting from the Genetic algorithm (GA). The best regression model QSDARMLR with the values R2train of 0.9057 and R2test of 0.7137, and the neural network modelQSDARANN I(7)-HL(9)-O(1) with the values R2train of 0.993 and R2pred of 0.971 have been explored to predict the anticanceractivities on Hela cell line for new flavonoid kaempferol-3-O-methyl ether from rhizome Zingiber zerumbet SM in Viet Nam.
Page(s): 1385-1395
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.60B(10) [October 2021]

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