Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver

Doumbia Siriki; Dembele Georges Stephane; Tuo Nanou Tieba; Konate Bibata; Kodjo Charles; Ziao Nahosse

doi:doi:10.11648/j.sjc.20231103.12

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Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver

Doumbia Siriki, Dembele Georges Stephane, Tuo Nanou Tieba, Konate Bibata, Kodjo Charles, Ziao Nahosse

Published in Science Journal of Chemistry (Volume 11, Issue 3)

Received: 9 May 2023 Accepted: 27 May 2023 Published: 9 June 2023

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Abstract

The study of the quantitative structure activity relationship (QSAR) of liver cancer was carried out using a series of twenty-five (25) molecules derived from thioureas. The molecular descriptors were obtained after optimization of all these molecules at the B3LYP/6-31+ G (d, p) computational level. The multiple linear regression (MLR) method was used to carry out this study. The use of this method has thus made it possible to obtain a model from the molecular descriptors that are the lipophilicity LogP, the bond lengths d(C=N2) and d(N2-Cphen1), the vibration frequency υ (C =O) and the number of atoms. The results of the statistical indicators obtained from the model (R2=0.906; RMCE=0.198; F= 21.170), allow us to say that this model is acceptable, robust and has good predictive power. Also, the vibration frequency of the carbon-oxygen double bond (C=O), the length of the C-N2 bond and the lipophilicity (LogP) were found to be the priority descriptors in the prediction of the anticancer activity of the liver. Moreover, all the criteria of Tropsha et al. were verified by our model. Moreover, the analysis of the domain of applicability of this model shows that a prediction of the anticancer activity of new derivatives of thiourea is acceptable when its leverage value is less than 1.06, otherwise the anticancer activity of the liver of this compound could not be reliably predicted.

Published in	Science Journal of Chemistry (Volume 11, Issue 3)
DOI	10.11648/j.sjc.20231103.12
Page(s)	78-87
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

QSAR, RML, Thiourea Derivatives, Lipophilia (LogP), Area of Applicability

References

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APA Style

Doumbia Siriki, Dembele Georges Stephane, Tuo Nanou Tieba, Konate Bibata, Kodjo Charles, et al. (2023). Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver. Science Journal of Chemistry, 11(3), 78-87. https://doi.org/10.11648/j.sjc.20231103.12

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ACS Style

Doumbia Siriki; Dembele Georges Stephane; Tuo Nanou Tieba; Konate Bibata; Kodjo Charles, et al. Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver. Sci. J. Chem. 2023, 11(3), 78-87. doi: 10.11648/j.sjc.20231103.12

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AMA Style

Doumbia Siriki, Dembele Georges Stephane, Tuo Nanou Tieba, Konate Bibata, Kodjo Charles, et al. Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver. Sci J Chem. 2023;11(3):78-87. doi: 10.11648/j.sjc.20231103.12

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@article{10.11648/j.sjc.20231103.12,
  author = {Doumbia Siriki and Dembele Georges Stephane and Tuo Nanou Tieba and Konate Bibata and Kodjo Charles and Ziao Nahosse},
  title = {Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver},
  journal = {Science Journal of Chemistry},
  volume = {11},
  number = {3},
  pages = {78-87},
  doi = {10.11648/j.sjc.20231103.12},
  url = {https://doi.org/10.11648/j.sjc.20231103.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20231103.12},
  abstract = {The study of the quantitative structure activity relationship (QSAR) of liver cancer was carried out using a series of twenty-five (25) molecules derived from thioureas. The molecular descriptors were obtained after optimization of all these molecules at the B3LYP/6-31+ G (d, p) computational level. The multiple linear regression (MLR) method was used to carry out this study. The use of this method has thus made it possible to obtain a model from the molecular descriptors that are the lipophilicity LogP, the bond lengths d(C=N2) and d(N2-Cphen1), the vibration frequency υ (C =O) and the number of atoms. The results of the statistical indicators obtained from the model (R2=0.906; RMCE=0.198; F= 21.170), allow us to say that this model is acceptable, robust and has good predictive power. Also, the vibration frequency of the carbon-oxygen double bond (C=O), the length of the C-N2 bond and the lipophilicity (LogP) were found to be the priority descriptors in the prediction of the anticancer activity of the liver. Moreover, all the criteria of Tropsha et al. were verified by our model. Moreover, the analysis of the domain of applicability of this model shows that a prediction of the anticancer activity of new derivatives of thiourea is acceptable when its leverage value is less than 1.06, otherwise the anticancer activity of the liver of this compound could not be reliably predicted.},
 year = {2023}
}

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TY  - JOUR
T1  - Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver
AU  - Doumbia Siriki
AU  - Dembele Georges Stephane
AU  - Tuo Nanou Tieba
AU  - Konate Bibata
AU  - Kodjo Charles
AU  - Ziao Nahosse
Y1  - 2023/06/09
PY  - 2023
N1  - https://doi.org/10.11648/j.sjc.20231103.12
DO  - 10.11648/j.sjc.20231103.12
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 78
EP  - 87
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20231103.12
AB  - The study of the quantitative structure activity relationship (QSAR) of liver cancer was carried out using a series of twenty-five (25) molecules derived from thioureas. The molecular descriptors were obtained after optimization of all these molecules at the B3LYP/6-31+ G (d, p) computational level. The multiple linear regression (MLR) method was used to carry out this study. The use of this method has thus made it possible to obtain a model from the molecular descriptors that are the lipophilicity LogP, the bond lengths d(C=N2) and d(N2-Cphen1), the vibration frequency υ (C =O) and the number of atoms. The results of the statistical indicators obtained from the model (R2=0.906; RMCE=0.198; F= 21.170), allow us to say that this model is acceptable, robust and has good predictive power. Also, the vibration frequency of the carbon-oxygen double bond (C=O), the length of the C-N2 bond and the lipophilicity (LogP) were found to be the priority descriptors in the prediction of the anticancer activity of the liver. Moreover, all the criteria of Tropsha et al. were verified by our model. Moreover, the analysis of the domain of applicability of this model shows that a prediction of the anticancer activity of new derivatives of thiourea is acceptable when its leverage value is less than 1.06, otherwise the anticancer activity of the liver of this compound could not be reliably predicted.
VL  - 11
IS  - 3
ER  -

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Author Information

Doumbia Siriki

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, UFR SFA, Université Nangui Abrogoua, Abidjan, Ivory Coast
Dembele Georges Stephane

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, UFR SFA, Université Nangui Abrogoua, Abidjan, Ivory Coast
Tuo Nanou Tieba

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, UFR SFA, Université Nangui Abrogoua, Abidjan, Ivory Coast
Konate Bibata

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, UFR SFA, Université Nangui Abrogoua, Abidjan, Ivory Coast
Kodjo Charles

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, UFR SFA, Université Nangui Abrogoua, Abidjan, Ivory Coast
Ziao Nahosse

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, UFR SFA, Université Nangui Abrogoua, Abidjan, Ivory Coast

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APA Style

Doumbia Siriki, Dembele Georges Stephane, Tuo Nanou Tieba, Konate Bibata, Kodjo Charles, et al. (2023). Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver. Science Journal of Chemistry, 11(3), 78-87. https://doi.org/10.11648/j.sjc.20231103.12

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ACS Style

Doumbia Siriki; Dembele Georges Stephane; Tuo Nanou Tieba; Konate Bibata; Kodjo Charles, et al. Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver. Sci. J. Chem. 2023, 11(3), 78-87. doi: 10.11648/j.sjc.20231103.12

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AMA Style

Doumbia Siriki, Dembele Georges Stephane, Tuo Nanou Tieba, Konate Bibata, Kodjo Charles, et al. Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver. Sci J Chem. 2023;11(3):78-87. doi: 10.11648/j.sjc.20231103.12

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@article{10.11648/j.sjc.20231103.12,
  author = {Doumbia Siriki and Dembele Georges Stephane and Tuo Nanou Tieba and Konate Bibata and Kodjo Charles and Ziao Nahosse},
  title = {Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver},
  journal = {Science Journal of Chemistry},
  volume = {11},
  number = {3},
  pages = {78-87},
  doi = {10.11648/j.sjc.20231103.12},
  url = {https://doi.org/10.11648/j.sjc.20231103.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20231103.12},
  abstract = {The study of the quantitative structure activity relationship (QSAR) of liver cancer was carried out using a series of twenty-five (25) molecules derived from thioureas. The molecular descriptors were obtained after optimization of all these molecules at the B3LYP/6-31+ G (d, p) computational level. The multiple linear regression (MLR) method was used to carry out this study. The use of this method has thus made it possible to obtain a model from the molecular descriptors that are the lipophilicity LogP, the bond lengths d(C=N2) and d(N2-Cphen1), the vibration frequency υ (C =O) and the number of atoms. The results of the statistical indicators obtained from the model (R2=0.906; RMCE=0.198; F= 21.170), allow us to say that this model is acceptable, robust and has good predictive power. Also, the vibration frequency of the carbon-oxygen double bond (C=O), the length of the C-N2 bond and the lipophilicity (LogP) were found to be the priority descriptors in the prediction of the anticancer activity of the liver. Moreover, all the criteria of Tropsha et al. were verified by our model. Moreover, the analysis of the domain of applicability of this model shows that a prediction of the anticancer activity of new derivatives of thiourea is acceptable when its leverage value is less than 1.06, otherwise the anticancer activity of the liver of this compound could not be reliably predicted.},
 year = {2023}
}

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TY  - JOUR
T1  - Study of the Quantitative Structure Activity Relationship (QSAR) of a Series of Molecules Derived from Thioureas with Anticancer Activities in the Liver
AU  - Doumbia Siriki
AU  - Dembele Georges Stephane
AU  - Tuo Nanou Tieba
AU  - Konate Bibata
AU  - Kodjo Charles
AU  - Ziao Nahosse
Y1  - 2023/06/09
PY  - 2023
N1  - https://doi.org/10.11648/j.sjc.20231103.12
DO  - 10.11648/j.sjc.20231103.12
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 78
EP  - 87
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20231103.12
AB  - The study of the quantitative structure activity relationship (QSAR) of liver cancer was carried out using a series of twenty-five (25) molecules derived from thioureas. The molecular descriptors were obtained after optimization of all these molecules at the B3LYP/6-31+ G (d, p) computational level. The multiple linear regression (MLR) method was used to carry out this study. The use of this method has thus made it possible to obtain a model from the molecular descriptors that are the lipophilicity LogP, the bond lengths d(C=N2) and d(N2-Cphen1), the vibration frequency υ (C =O) and the number of atoms. The results of the statistical indicators obtained from the model (R2=0.906; RMCE=0.198; F= 21.170), allow us to say that this model is acceptable, robust and has good predictive power. Also, the vibration frequency of the carbon-oxygen double bond (C=O), the length of the C-N2 bond and the lipophilicity (LogP) were found to be the priority descriptors in the prediction of the anticancer activity of the liver. Moreover, all the criteria of Tropsha et al. were verified by our model. Moreover, the analysis of the domain of applicability of this model shows that a prediction of the anticancer activity of new derivatives of thiourea is acceptable when its leverage value is less than 1.06, otherwise the anticancer activity of the liver of this compound could not be reliably predicted.
VL  - 11
IS  - 3
ER  -

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