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Anti-proliferative Activity Study on 5-Arylidene Rhodanine Derivatives Using Density Functional Theory (DFT) and Quantitative Structure Activity Relationship (QSAR)

In this study, we have successfully use quantitative structure activity relationship (QSAR) to determine the anti-proliferative activity of thirteen 5-arylidenes and derivatives using Density Functional Theory (DFT) method. Three models from the quantum molecular descriptors: energy of the lowest unoccupied molecular orbital; ELUMO the C-N distance; d(C-N), the C=O vibrational frequency; ѵ(C=O) were used on two representative tumor cell lines: NCI -H727; lung carcinoma and MDA-MB 231; breast carcinoma. The Density Functional Theory method of quantum chemistry was applied to the B3LYP / 6-31G (d) calculation level, to obtain the molecular descriptors. The following statistical indicators and their values were used on the models: regression coefficient of determination (0.926 to 0.954), adjusted coefficient of determination (0.882 to 0.927), standard deviation S (0.052 to 0.147), Fischer test; F (88.221 to 145.448), correlation coefficient of the cross validation (0.926 and 0.954) and difference approaching 0.000. The statistical characteristics of the established quantitative structure activity relationship (QSAR) models satisfy the criteria of acceptance and external validation, thereby confirming their good performance. In addition, each model is a function of the three descriptors mentioned above. The three models show that the C-N distance; d(C-N) and the energy of the lowest unoccupied molecular orbital; ELUMO are the greatest descriptors in the prediction of the anti-proliferative activity of the studied molecules and could be used for the synthesis of new anti-proliferative molecules.

5-Arylidene Rhodanine, Anti-proliferative Activity, Quantitative Structure Activity Relationship, Density Functional Theory Method, Molecular Descriptors

APA Style

Coulibaly Wacothon Karime, Affi Sopi Thomas, James Titah, Mamadou Guy-Richard Koné, Affoué Estelle Brigitte Yao, et al. (2022). Anti-proliferative Activity Study on 5-Arylidene Rhodanine Derivatives Using Density Functional Theory (DFT) and Quantitative Structure Activity Relationship (QSAR). International Journal of Computational and Theoretical Chemistry, 10(1), 1-8. https://doi.org/10.11648/j.ijctc.20221001.11

ACS Style

Coulibaly Wacothon Karime; Affi Sopi Thomas; James Titah; Mamadou Guy-Richard Koné; Affoué Estelle Brigitte Yao, et al. Anti-proliferative Activity Study on 5-Arylidene Rhodanine Derivatives Using Density Functional Theory (DFT) and Quantitative Structure Activity Relationship (QSAR). Int. J. Comput. Theor. Chem. 2022, 10(1), 1-8. doi: 10.11648/j.ijctc.20221001.11

AMA Style

Coulibaly Wacothon Karime, Affi Sopi Thomas, James Titah, Mamadou Guy-Richard Koné, Affoué Estelle Brigitte Yao, et al. Anti-proliferative Activity Study on 5-Arylidene Rhodanine Derivatives Using Density Functional Theory (DFT) and Quantitative Structure Activity Relationship (QSAR). Int J Comput Theor Chem. 2022;10(1):1-8. doi: 10.11648/j.ijctc.20221001.11

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This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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