Anti-proliferative Activity Study on 5-Arylidene Rhodanine Derivatives Using Density Functional Theory (DFT) and Quantitative Structure Activity Relationship (QSAR)
Coulibaly Wacothon Karime,
Affi Sopi Thomas,
James Titah,
Mamadou Guy-Richard Koné,
Affoué Estelle Brigitte Yao,
Camille Déliko Dago,
Christelle N’ta Ambeu,
Jean-Pierre Bazureau,
Josh Daniel McLoud,
Benié Anoubilé,
Nahossé Ziao
Issue:
Volume 10, Issue 1, June 2022
Pages:
1-8
Received:
3 December 2021
Accepted:
8 January 2022
Published:
21 January 2022
DOI:
10.11648/j.ijctc.20221001.11
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Abstract: 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.
Abstract: 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...
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A Generalized Approach to Understand the CoMFA and CoMSIA Analysis Within the Framework of Density Functional Theory
Alejandro Morales-Bayuelo
Issue:
Volume 10, Issue 1, June 2022
Pages:
9-13
Received:
22 April 2022
Accepted:
11 May 2022
Published:
8 June 2022
DOI:
10.11648/j.ijctc.20221001.12
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Views:
Abstract: Our working group has worked to find methodologies that can relate the CoMFA and CoMSIA calculations with density functional theory, considering the mathematical context that it represents in terms of chemical reactivity indices. Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; however due to the complexity to understand its results is necessary postulate new methodologies. In this sense, this work postulates a generalized version joining the quantum similarity field and chemical reactivity descriptors within the framework of density functional theory. One of the advantages of Quantum Molecular Similarity is that it uses electronic density as object of study. The CoMFA and CoMSIA results can be modeled joining MQS and chemical reactivity; in this context these outcomes can be applied in QSAR correlations and docking studies to understand the biological activity of some molecular set. This generalized methodology can be applied to understand the biological activity on a molecular set taking a reference compound. In order to understand its corrections from the structural and electronic point of view.
Abstract: Our working group has worked to find methodologies that can relate the CoMFA and CoMSIA calculations with density functional theory, considering the mathematical context that it represents in terms of chemical reactivity indices. Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; h...
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