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Insight QSDAR models for prediction of anticancer activity on Hela cell line of new flavonoid isolating from rhizome Zingiber zerumbet SM in Viet Nam

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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
 
Creator Thuy, Bui Thi Phuong
Quang, Nguyen Minh
Huy, Nguyen Hung
Tat, Pham Van
 
Subject QSDARMLR model
QSDARANN model
quantitative spectrum data - activity relationship
chemical-shift data
anticancer activities
Hela cell line
 
Description 1385-1395
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.
 
Date 2021-10-20T10:09:10Z
2021-10-20T10:09:10Z
2021-10
 
Type Article
 
Identifier 0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/58319
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC-B Vol.60B(10) [October 2021]