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<p>Insight QSDAR models for prediction of anticancer activity on Hela cell line of new flavonoid isolating from rhizome <em>Zingiber zerumbet </em>SM in Viet Nam</p><br />

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Title Statement <p>Insight QSDAR models for prediction of anticancer activity on Hela cell line of new flavonoid isolating from rhizome <em>Zingiber zerumbet </em>SM in Viet Nam</p><br />
 
Added Entry - Uncontrolled Name Van Tat, Pham ; Faculty of Health Sciences, Hoa Sen University, Ho Chi Minh City, Vietnam
Thuy, Bui Thi Phuong; Faculty of Basic Sciences, Van Lang University, Ho Chi Minh City, Viet Nam
Quang, Nguyen Minh; Faculty of Chemical Engineering, Industrial University of Ho Chi Minh City, Ho Chi Minh City,Viet Nam
Huy, Nguyen Hung; Department of Chemistry, Hanoi University of Science, National University of Ha Noi, Viet Nam
 
Uncontrolled Index Term QSDARMLR model, QSDARANN model, quantitative spectrum data - activity relationship, chemical-shift data, anticancer activities, Hela cell line
 
Summary, etc. <p style="text-align: justify;">This research predicts the anticancer activity on the Hela cell line of new flavonoid kaempferol-3-O-methyl ether isolating from rhizome <em>Zingiber zerumbet</em> 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 <sup>13</sup>C NMR and <sup>15</sup>O NMR resulting from the semi-empirical quantum chemical calculations TNDO/2 SCF. The atomic sites O<sub>1</sub>, O<sub>11</sub>, C<sub>2</sub>, C<sub>3</sub>, C<sub>6</sub>, C<sub>7,</sub> and C<sub>2’</sub> in the QSDAR models significantly contribute to anticancer activity resulting from the Genetic algorithm (GA). The best regression model QSDAR<sub>MLR</sub> with the values R<sup>2</sup><sub>train</sub> of 0.9057 and R<sup>2</sup><sub>test</sub> of 0.7137, and the neural network model QSDAR<sub>ANN </sub>I(7)-HL(9)-O(1) with the values R<sup>2</sup><sub>train</sub> of 0.993 and R<sup>2</sup><sub>pred</sub> of 0.971 have been explored to predict the anticancer activities on Hela cell line for new flavonoid kaempferol-3-O-methyl ether from rhizome<em> Zingiber zerumbet </em>SM<em> </em>in Viet Nam.</p><p style="text-align: justify;"> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2021-11-01 12:34:15
 
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http://op.niscair.res.in/index.php/IJCB/article/view/32458
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 60, ##issue.no## 10 (2021): Indian Journal of Chemistry- Section-B, (IJCB)
 
Language Note en
 
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