In silico Modelling of 2D, 3D Molecular Descriptors for Prediction Of Anticancer Activities Of Luteolin And Daidzin From Plants Perilla ocymoides L and Glucine max L

Pham Van Tat, Bui Thi Phuong Thuy, Tran Duong, Phung Van Trung, Hoang Thi Kim Dung and Pham Nu Ngoc Han
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Bui Thi Phuong Thuy: Faculty of Chemistry, Hue University of Science, Asia
Tran Duong: Faculty of Chemistry, Hue University of Education, Asia
Hoang Thi Kim Dung: Faculty of Science and Engineering, Hoa Sen University, Asia
Pham Nu Ngoc Han: Institute of Chemical Technology, Vietnam Academy of Science and Technology, Asia

Organic & Medicinal Chemistry International Journal, 2017, vol. 4, issue 3, 45-54

Abstract: Recently, we have isolated two flavonoids luteolin and daidzin from leaves of Perilla ocymoides L and Glucine max L in Viet Nam [1], with cytotoxic activity relatively strong in Hela cell line. To clarify the important nature of the relationships between structure and activity, the QSAR studies on Hela cell line incorporated the principal component analysis (PCA) technique and the artificial neural network (ANN) to construct the QSARPCA-ANN relationships. The best multiple linear model QSARMLR (with k = 6) values R2train of 0.854 and R2pred of 0.812, and QSARPCR (with k = 6) values R2train of 0.937 and R2pred of 0.889 were found by using the multiple linear regression technique. The artificial neural network QSARPCA-ANN with architectural style I (6)-HL (9)-O (1) represented the values R2train of 0.993 and R2pred of 0.971. In the case the incorporated model QSARPCA-ANN with the architecture I (6)-HL (9)-O (1) was exhibited the higher training and predicted quality. The anticancer activities of test substances resulting from those models are in good agreement with those from literature. The anti-cancer activities of two compounds luteolin and daidzin from leaves of Perilla ocymoides L and Glucine max L resulting from those models turn out to be agreement with experimental data.

Keywords: juniper publishers:Medicinal Chemistry; Biochemistry Journal; Pharmacology Journal; biochemical pharmacology; molecular pharmacology; biochemistry; open access journals; peer reviewed journals; Open Access; Journal of Molecular Biochemistry; International Research Journal of Pure and Applied Chemistry; World Journal of Biological Chemistry; Biochemistry and Analytical Biochemistry; Biochemistry & Physiology: Open Access; Molecular Biology International; Plant Biochemistry & Physiology; International Journal of Molecular Sciences; Journal of Clinical and Medical Genomics; Environmental Analytical Chemistry; Medicinal Chemistry; Juniper publishers reivews (search for similar items in EconPapers)
Date: 2017
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Persistent link: https://EconPapers.repec.org/RePEc:adp:jomcij:v:4:y:2017:i:3:p:45-54

DOI: 10.19080/OMCIJ.2017.04.555638

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